03_workflow_paraprobe.ipynb

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    "<font style=\"font-family:roboto;color:#455e6c;font-size:18px;text-align:justify\"> <b> Analyze data with paraprobe-toolbox <br> </b> </font>\n",
    "The paraprobe-toolbox is a collection of software tools that offer performant algorithms from the field of computational geometry to solve data analyses on annotated point clouds such as those from the field of atom probe tomography. Each tool is an own parallelized application that is tailored to perform specific computational geometry or analysis tasks. These tools can be chained to create analysis workflows, which are fully customizable, as it is shown in this example. We use the silicon specimen that was discussed in the previous tutorials to serve as a demo dataset. Further details about the scientific applications of paraprobe-toolbox and its technical implementation were summarized by M. Kühbach et al. [here](https://arxiv.org/abs/2205.13510). The tools store all results in one HDF5 file per tool. Representing a hierarchical data model built from groups, fields, and attributes, the semantics of the [NeXus](https://www.github.com/FAIRmat-NFDI/nexus_definitions) data model are used to annotate each value in the HDF5 file. Further explanations on the specific analysis for the silicon specimen is shared [here](https://gitlab.com/paraprobe/paraprobe-toolbox/-/blob/main/teaching/example_analyses/usa_denton_smith).\n",
    "\n",
    "The processing steps are as follows:\n",
    "* Transcoder and ranger parse the reconstruction and ranging definitions to NeXus so that paraprobe can process the data\n",
    "* Surfacer computes an alpha complex as a model for the triangulated surface mesh of the edge of the dataset\n",
    "* Distancer uses this surface mesh and computes exact distances of each ion to that surface mesh which enables a segmentation of the dataset<br>\n",
    "  into regions that are eventually affected by edge effects and those not\n",
    "* Tessellation builds a Voronoi tessellation of the dataset to explore the neighborhood and unique volume about each reconstructed ion position\n",
    "* Selector is an example to explore how geometrically complex regions-of-interest can be selected and stored in such a way that one knows exactly<br>\n",
    "  which ions were included in the ROI and which not, irrespective how complex the ROI is shaped.\n",
    "* Spatstat is used to compute exemplar first-order spatial statistics\n",
    "* Nanochem can be used to perform the typical spatial delocalization, voxelization, and iso-surface-based analyses akin<br>\n",
    "  to those in commercial software realized as open-source software."
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   "source": [
    "from pyiron_workflow import Workflow\n",
    "from nodes.paraprobe import *"
   ]
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    "wf = Workflow(\"demo\")\n",
    "wf.transcoder = transcoder_job()\n",
    "wf.ranger = ranger_job(wf.transcoder)\n",
    "wf.ranger_reporter = ranger_reporter(wf.ranger)\n",
    "wf.surfacer = surfacer_job(wf.transcoder, wf.ranger)\n",
    "wf.distancer = distancer_job(wf.transcoder, wf.ranger, wf.surfacer)\n",
    "#wf.distancer_reporter = distancer_reporter(wf.distancer)\n",
    "wf.tessellator = tessellator_job(wf.transcoder, wf.ranger)\n",
    "wf.tessellator_reporter = tessellator_reporter(wf.tessellator)\n",
    "wf.center = get_center(wf.transcoder)\n",
    "wf.selector = selector_job(wf.transcoder, wf.ranger, wf.center)\n",
    "wf.selector_reporter = selector_reporter(wf.selector)\n",
    "wf.spatstat = spatstat_job(wf.transcoder, wf.ranger, wf.distancer)\n",
    "wf.nanochem = nanochem_job(wf.transcoder, wf.ranger, wf.surfacer, wf.distancer)\n",
    "wf.nanochem_report = nanochem_reporter(wf.nanochem)"
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    "The workflow diagram shows how results from previous computations can be combined to enrich the analysis functionalities of tools like paraprobe-nanochem."
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     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "wf.draw(size=(16 * 2, 8 * 2))"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8665af60-2503-445b-b139-5dddf44e6590",
   "metadata": {},
   "source": [
    "<font style=\"font-family:roboto;color:#455e6c;font-size:18px;text-align:justify\"></font>\n",
    "Solely for demonstration purposes in this demo we run the workflow as using a single thread for each tool as this example is run in a demo environment whose resources are shared across users.<br>\n",
    "The same workflow can be executed as it is also on laptops, workstations, or a computer cluster where more computing cores are available to warrant using more threads."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "7b59ef36-e124-4a22-8928-b644c29fdecb",
   "metadata": {
    "scrolled": true
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   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Computing SHA256 hash for file named Si.apt\n",
      "Computing SHA256 hash for file named Si.RNG\n",
      "Inspecting whether NeXus/HDF5 is used...\n",
      "The reconstruction and ranging come from files of technology\n",
      "partners but the paraprobe-toolbox uses NeXus/HDF5.\n",
      "Hence, paraprobe-transcoder will transcode to NeXus/HDF5.\n",
      "Writing configuration file ...\n",
      "PARAPROBE.Transcoder.Config.SimID.1.nxs was written successfully\n",
      "/entry1/transcode/reconstruction/path, /entry1/transcode/ranging/path\n",
      "True\n",
      "Processing configuration file: PARAPROBE.Transcoder.Config.SimID.1.nxs\n",
      "Processing reconstruction: Si.apt\n",
      "Processing ranging: Si.RNG\n",
      "Results file: PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "Input reconstruction and ranging definitions use files from\n",
      "technology partners (POS, ePOS, APT, RRNG, RNG) or other\n",
      "file formats from the community. These will be transcoded to NeXus...\n",
      "Computing SHA256 hash for file named PARAPROBE.Transcoder.Config.SimID.1.nxs\n",
      "Reading Si.apt which is 37810040 B\n",
      "File describes 945211 ions\n",
      "Currently at byte_offset 540 B\n",
      "keyword: tofc, found_section: [([83, 69, 67,  0], 148, 2, [116, 111, 102,  99,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 1, 1, 1, 3, 32, 4, [110, 115,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 945211, 3780844)]\n",
      "Byte offset for reading data for section: tofc 3781532 B\n",
      "keyword: Mass, found_section: [([83, 69, 67,  0], 148, 2, [ 77,  97, 115, 115,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 1, 1, 1, 3, 32, 4, [68, 97,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0], 945211, 3780844)]\n",
      "Byte offset for reading data for section: Mass 7562524 B\n",
      "keyword: XDet_mm, found_section: [([83, 69, 67,  0], 148, 2, [ 88,  68, 101, 116,  95, 109, 109,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 1, 1, 1, 3, 32, 4, [109, 109,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 945211, 3780844)]\n",
      "Byte offset for reading data for section: XDet_mm 11343516 B\n",
      "keyword: YDet_mm, found_section: [([83, 69, 67,  0], 148, 2, [ 89,  68, 101, 116,  95, 109, 109,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 1, 1, 1, 3, 32, 4, [109, 109,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 945211, 3780844)]\n",
      "Byte offset for reading data for section: YDet_mm 15124508 B\n",
      "keyword: Multiplicity, found_section: [([83, 69, 67,  0], 148, 2, [ 77, 117, 108, 116, 105, 112, 108, 105,  99, 105, 116, 121,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 1, 1, 1, 1, 32, 4, [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], 945211, 3780844)]\n",
      "Byte offset for reading data for section: Multiplicity 18905500 B\n",
      "keyword: Detector Coordinates, found_section: [([83, 69, 67,  0], 148, 2, [ 68, 101, 116, 101,  99, 116, 111, 114,  32,  67, 111, 111, 114, 100, 105, 110,  97, 116, 101, 115,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 1, 1, 1, 3, 32, 8, [109, 109,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 945211, 7561688)]\n",
      "Byte offset for reading data for section: Detector Coordinates 26467336 B\n",
      "keyword: Position, found_section: [([83, 69, 67,  0], 172, 2, [ 80, 111, 115, 105, 116, 105, 111, 110,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 1, 1, 1, 3, 32, 12, [110, 109,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0,   0], 945211, 11342532)]\n",
      "Byte offset for reading data for section: Position 37810040 B\n",
      "End of file at 37810040 B\n",
      "Reading section Position at 26467508\n",
      "Reading section Mass at 3781680\n",
      "Transcoded reconstruction and mass-to-charge-state-ratio values\n",
      "Si.RNG parsed successfully\n",
      "Transcoded ranging data for Si.RNG\n",
      "Supported file formats are *.analysis, *.env, *.h5, *.fig.txt, *.rng, *.rrng !\n",
      "Transcoded ranging definitions\n",
      "paraprobe-transcoder success\n",
      "Computing SHA256 hash for file named PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "Writing configuration file ...\n",
      "PARAPROBE.Ranger.Config.SimID.1.nxs was written successfully\n",
      "paraprobe-ranger\n",
      "A tool of the paraprobe-toolbox supporting FAIR materials science research\n",
      "Supporting the community with strong-scaling and open tools for robust and automated uncertainty quantification...\n",
      "\n",
      "The compiled code of this tool uses the source code with the following GitSha:\n",
      "v0.4\n",
      "\"v0.5.1\"\n",
      "Preprocessor run\n",
      "Aug 26 2024\n",
      "23:47:39\n",
      "Paraprobe can be cited via the following papers...\n",
      "Collecting 5 publications for the tool to cite:\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and A. Breen and E. A. J\"agle and B. Gault\n",
      "On Strong Scaling Open Source Tools for Mining Atom Probe Tomography Data\n",
      "Microscopy and Microanalysis, 2019, Volume 25, Supplement S2, pp298-299\n",
      "https://doi.org/10.1017/S1431927619002228\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and H. Zhao and M. H. C\"{c}elik E. A. J\"agle and B. Gault\n",
      "On strong-scaling and open-source tools for analyzing atom probe tomography data\n",
      "npj Computational Materials, 2021, Volume 7, ppArticle number 21\n",
      "https://doi.org/10.1038/s41524-020-00486-1\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and A. J. London  and J. Wang and D. K. Schreiber and F. Mendez-Martin and I. Ghamarian and H. Bilal and A. V.Ceguerra\n",
      "Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy\n",
      "Microscopy and Microanalysis, 2021, pp1-16\n",
      "https://doi.org/10.1017/S1431927621012241\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and M. Kasemer and A. Breen and B. Gault\n",
      "Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation\n",
      "Journal of Applied Crystallography, 2021, Volume 54, pp1490-1508\n",
      "https://doi.org/10.1107/S1600576721008578\n",
      "\n",
      "\n",
      "Preprint\n",
      "M. K\"uhbach and V. V. Rielli and S. Primig and A. Saxena and B. Jenkins and D. Mayweg and A. Reichmann and S. Kardos and L. Romaner and S. Brockhauser\n",
      "CGM paper\n",
      "arXiv, 2022\n",
      "https://arxiv.org/abs/2205.13510\n",
      "\n",
      "\n",
      "ConfigRanger::\n",
      "Reading configuration from PARAPROBE.Ranger.Config.SimID.1.nxs\n",
      "Reading configuration for task 0\n",
      "Ranging with existent ranging definitions\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs__\n",
      "InputfileDataset /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "ReconstructionDatasetName /entry1/atom_probe/reconstruction/reconstructed_positions\n",
      "MassToChargeDatasetName /entry1/atom_probe/mass_to_charge_conversion/mass_to_charge\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs__\n",
      "InputfileIonTypes /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "IonTypesGroupName /entry1/atom_probe/ranging/peak_identification\n",
      "Sensible defaults\n",
      "PracticalMassToChargeResolution 0.0005\n",
      "Configuration from file PARAPROBE.Ranger.Config.SimID.1.nxs was accepted\n",
      "This analysis has SimulationID SimID.1\n",
      "Results of this analysis are written to PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "\n",
      "Rank 0 initialized, we are now MPI_COMM_WORLD parallel using MPI_THREAD_FUNNELED\n",
      "Adding iontype ...\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 9\n",
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      "isotope vector \n",
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      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "subgrpnm /entry1/atom_probe/ranging/peak_identification/ion26 does not exists !\n",
      "Reporting the rangeTable\n",
      "0\n",
      "id 0\n",
      "charge neutral\n",
      "isotope vector \n",
      "0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "1\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "2\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "3\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "4\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "5\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "6\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "7\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "8\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "9\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "10\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "11\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "12\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "13\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "14\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "15\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "16\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "17\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "18\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "19\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "20\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "21\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "22\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "23\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "24\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "25\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Computing the elemental decomposition of the these iontypes\n",
      "molecular ion decomposition for iontype 0\n",
      "0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 0\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 1\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 2\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 3\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 4\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 5\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 6\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 7\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 8\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 9\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 10\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 11\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 12\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 13\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 14\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 15\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 16\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 17\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 18\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 19\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 20\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 21\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 22\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 23\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 24\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 25\n",
      "24 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 2\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs read /entry1/atom_probe/ranging/peak_identification successfully\n",
      "Rank 0 loaded rng.nuclides.isotopes.size() 26 iontypes\n",
      "Rank MASTER all relevant input was loaded successfully\n",
      "Rank 0 applying existent ranging ...\n",
      "Multi-threaded ranging using 1 OpenMP threads\n",
      "Rank 0 completed local workpackage\n",
      "Rank 0 computing naive composition ...\n",
      "Multi-threaded computing of a naive composition using 1 OpenMP threads\n",
      "Rank 0 completed local workpackage\n",
      "Reporting naive composition\n",
      "0\t\t68201\n",
      "1\t\t684972\n",
      "2\t\t5799\n",
      "3\t\t430\n",
      "4\t\t22528\n",
      "5\t\t8784\n",
      "6\t\t37918\n",
      "7\t\t25075\n",
      "8\t\t148\n",
      "9\t\t459\n",
      "10\t\t170\n",
      "11\t\t231\n",
      "12\t\t452\n",
      "13\t\t427\n",
      "14\t\t279\n",
      "15\t\t854\n",
      "16\t\t501\n",
      "17\t\t872\n",
      "18\t\t231\n",
      "19\t\t185\n",
      "20\t\t77\n",
      "21\t\t176\n",
      "22\t\t140\n",
      "23\t\t383\n",
      "24\t\t259\n",
      "25\t\t85660\n",
      "Ion total computed 945211\n",
      "Ion total expected 945211\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "Rank 0 has completed its workpackage\n",
      "paraprobe-ranger success\n",
      "Computing SHA256 hash for file named PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "Writing configuration file ...\n",
      "PARAPROBE.Selector.Config.SimID.1.nxs was written successfully\n",
      "paraprobe-selector\n",
      "A tool of the paraprobe-toolbox supporting FAIR materials science research\n",
      "Supporting the community with strong-scaling and open tools for robust and automated uncertainty quantification...\n",
      "\n",
      "The compiled code of this tool uses the source code with the following GitSha:\n",
      "v0.4\n",
      "\"v0.5.1\"\n",
      "Preprocessor run\n",
      "Aug 26 2024\n",
      "23:47:39\n",
      "Paraprobe can be cited via the following papers...\n",
      "Collecting 5 publications for the tool to cite:\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and A. Breen and E. A. J\"agle and B. Gault\n",
      "On Strong Scaling Open Source Tools for Mining Atom Probe Tomography Data\n",
      "Microscopy and Microanalysis, 2019, Volume 25, Supplement S2, pp298-299\n",
      "https://doi.org/10.1017/S1431927619002228\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and H. Zhao and M. H. C\"{c}elik E. A. J\"agle and B. Gault\n",
      "On strong-scaling and open-source tools for analyzing atom probe tomography data\n",
      "npj Computational Materials, 2021, Volume 7, ppArticle number 21\n",
      "https://doi.org/10.1038/s41524-020-00486-1\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and A. J. London  and J. Wang and D. K. Schreiber and F. Mendez-Martin and I. Ghamarian and H. Bilal and A. V.Ceguerra\n",
      "Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy\n",
      "Microscopy and Microanalysis, 2021, pp1-16\n",
      "https://doi.org/10.1017/S1431927621012241\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and M. Kasemer and A. Breen and B. Gault\n",
      "Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation\n",
      "Journal of Applied Crystallography, 2021, Volume 54, pp1490-1508\n",
      "https://doi.org/10.1107/S1600576721008578\n",
      "\n",
      "\n",
      "Preprint\n",
      "M. K\"uhbach and V. V. Rielli and S. Primig and A. Saxena and B. Jenkins and D. Mayweg and A. Reichmann and S. Kardos and L. Romaner and S. Brockhauser\n",
      "CGM paper\n",
      "arXiv, 2022\n",
      "https://arxiv.org/abs/2205.13510\n",
      "\n",
      "\n",
      "ConfigSelector::\n",
      "Reading configuration from PARAPROBE.Selector.Config.SimID.1.nxs\n",
      "Reading configuration for task 0\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs__\n",
      "InputfileDataset /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "ReconstructionDatasetName /entry1/atom_probe/reconstruction/reconstructed_positions\n",
      "MassToChargeDatasetName /entry1/atom_probe/mass_to_charge_conversion/mass_to_charge\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs__\n",
      "InputfileIonTypes /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "IonTypesGroupName /entry1/iontypes\n",
      "Analyzed union_of_primitives\n",
      "WindowingSpheres.size() 0\n",
      "WindowingCylinders.size() 0\n",
      "WindowingCuboids.size() 1\n",
      "LinearSubSamplingRange\n",
      "[ 0, 2, 4294967295 ]\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "ROI selection task\n",
      "taskid 1\n",
      "using a union of sets with different primitives\n",
      "val.WdwSpheres.size() 0\n",
      "val.WdwCylinders.size() 0\n",
      "val.WdwCuboids.size() 1\n",
      "\n",
      "Configuration from file PARAPROBE.Selector.Config.SimID.1.nxs was accepted\n",
      "This analysis has SimulationID SimID.1\n",
      "Results of this analysis are written to PARAPROBE.Selector.Results.SimID.1.nxs\n",
      "\n",
      "Rank 0 initialized, we are now MPI_COMM_WORLD parallel using MPI_THREAD_FUNNELED\n",
      "Adding iontype ...\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "subgrpnm /entry1/iontypes/ion26 does not exists !\n",
      "Reporting the rangeTable\n",
      "0\n",
      "id 0\n",
      "charge neutral\n",
      "isotope vector \n",
      "0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "1\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "2\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "3\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "4\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "5\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "6\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "7\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "8\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "9\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "10\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "11\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "12\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "13\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "14\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "15\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "16\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "17\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "18\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "19\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "20\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "21\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "22\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "23\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "24\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "25\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Computing the elemental decomposition of the these iontypes\n",
      "molecular ion decomposition for iontype 0\n",
      "0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 0\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 1\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 2\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 3\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 4\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 5\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 6\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 7\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 8\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 9\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 10\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 11\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 12\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 13\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 14\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 15\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 16\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 17\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 18\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 19\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 20\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 21\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 22\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 23\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 24\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 25\n",
      "24 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 2\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs read /entry1/iontypes successfully\n",
      "Rank 0 loaded rng.nuclides.isotopes.size() 26 iontypes\n",
      "Rank MASTER all relevant input was loaded successfully\n",
      "Filter state accepted 44861 omitted 900350 total ion fraction accepted 0.0474614\n",
      "Multithreaded cropping of the reconstructed volume to the analysis window took 0.0125092\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in a boolean array into a bitfield\n",
      "8 bits in an unsigned char\n",
      "n_in 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "execute_workpackage took 0.0140222\n",
      "characterize_spatial_statistics on rank 0 took 0.0358946\n",
      "Rank 0 left MPI_COMM_WORLD deconstructed\n",
      "paraprobe-selector success\n",
      "Computing SHA256 hash for file named PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "Writing configuration file ...\n",
      "PARAPROBE.Tessellator.Config.SimID.1.nxs was written successfully\n",
      "paraprobe-tessellator\n",
      "A tool of the paraprobe-toolbox supporting FAIR materials science research\n",
      "Supporting the community with strong-scaling and open tools for robust and automated uncertainty quantification...\n",
      "\n",
      "The compiled code of this tool uses the source code with the following GitSha:\n",
      "v0.4\n",
      "\"v0.5.1\"\n",
      "Preprocessor run\n",
      "Aug 26 2024\n",
      "23:47:39\n",
      "Paraprobe can be cited via the following papers...\n",
      "Collecting 5 publications for the tool to cite:\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and A. Breen and E. A. J\"agle and B. Gault\n",
      "On Strong Scaling Open Source Tools for Mining Atom Probe Tomography Data\n",
      "Microscopy and Microanalysis, 2019, Volume 25, Supplement S2, pp298-299\n",
      "https://doi.org/10.1017/S1431927619002228\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and H. Zhao and M. H. C\"{c}elik E. A. J\"agle and B. Gault\n",
      "On strong-scaling and open-source tools for analyzing atom probe tomography data\n",
      "npj Computational Materials, 2021, Volume 7, ppArticle number 21\n",
      "https://doi.org/10.1038/s41524-020-00486-1\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and A. J. London  and J. Wang and D. K. Schreiber and F. Mendez-Martin and I. Ghamarian and H. Bilal and A. V.Ceguerra\n",
      "Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy\n",
      "Microscopy and Microanalysis, 2021, pp1-16\n",
      "https://doi.org/10.1017/S1431927621012241\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and M. Kasemer and A. Breen and B. Gault\n",
      "Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation\n",
      "Journal of Applied Crystallography, 2021, Volume 54, pp1490-1508\n",
      "https://doi.org/10.1107/S1600576721008578\n",
      "\n",
      "\n",
      "Preprint\n",
      "M. K\"uhbach and V. V. Rielli and S. Primig and A. Saxena and B. Jenkins and D. Mayweg and A. Reichmann and S. Kardos and L. Romaner and S. Brockhauser\n",
      "CGM paper\n",
      "arXiv, 2022\n",
      "https://arxiv.org/abs/2205.13510\n",
      "\n",
      "\n",
      "ConfigSurfacer::\n",
      "Reading configuration from PARAPROBE.Tessellator.Config.SimID.1.nxs\n",
      "Reading configuration for task 0\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs__\n",
      "InputfileDataset /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "ReconstructionDatasetName /entry1/atom_probe/reconstruction/reconstructed_positions\n",
      "MassToChargeDatasetName /entry1/atom_probe/mass_to_charge_conversion/mass_to_charge\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs__\n",
      "InputfileIonTypes /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "IonTypesGroupName /entry1/iontypes\n",
      "LinearSubSamplingRange\n",
      "[ 0, 1, 4294967295 ]\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs__\n",
      "InputfileIonToEdgeDistances filename /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "InputfileIonToEdgeDistances dataset_name /entry1/point_to_triangle/distance\n",
      "Computing Voronoi tessellation of ion point cloud\n",
      "has_cell_volume 1\n",
      "has_cell_neighbors 0\n",
      "has_cell_geometry 0\n",
      "has_cell_edge_detection 1\n",
      "has_weinberg_vector 0\n",
      "Tessellation task info\n",
      "TaskID 0\n",
      "(Voronoi) cell has volume yes\n",
      "(Voronoi) cell has neighbors no\n",
      "(Voronoi) cell has geometry no\n",
      "(Voronoi) cell has Weinberg (p)vector no\n",
      "(Voronoi) cell has edge thresholds values when a facet becomes part of an edge of the dataset yes\n",
      "\n",
      "GuardZoneFactor 5\n",
      "IonsPerBlock 5\n",
      "Configuration from file PARAPROBE.Tessellator.Config.SimID.1.nxs was accepted\n",
      "This analysis has SimulationID SimID.1\n",
      "Results of this analysis are written to PARAPROBE.Tessellator.Results.SimID.1.nxs\n",
      "\n",
      "0-th MPI process initialized, we are now MPI_COMM_WORLD parallel using MPI_THREAD_FUNNELED\n",
      "Rank 0 initialized, we are now MPI_COMM_WORLD parallel using MPI_THREAD_FUNNELED\n",
      "Adding iontype ...\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "subgrpnm /entry1/iontypes/ion26 does not exists !\n",
      "Reporting the rangeTable\n",
      "0\n",
      "id 0\n",
      "charge neutral\n",
      "isotope vector \n",
      "0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "1\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "2\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "3\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "4\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "5\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "6\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "7\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "8\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "9\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "10\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "11\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "12\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "13\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "14\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "15\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "16\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "17\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "18\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "19\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "20\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "21\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "22\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "23\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "24\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "25\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Computing the elemental decomposition of the these iontypes\n",
      "molecular ion decomposition for iontype 0\n",
      "0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 0\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 1\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 2\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 3\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 4\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 5\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 6\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 7\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 8\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 9\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 10\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 11\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 12\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 13\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 14\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 15\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 16\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 17\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 18\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 19\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 20\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 21\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 22\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 23\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 24\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 25\n",
      "24 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 2\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs read /entry1/iontypes successfully\n",
      "Rank 0 loaded rng.nuclides.isotopes.size() 26 iontypes\n",
      "Rank MASTER all relevant input was loaded successfully\n",
      "Rank MASTER all ion to edge distances were loaded successfully\n",
      "Applied all filter accepted 945211 omitted 0\n",
      "Filter state accepted 945211 omitted 0 total ion fraction accepted 1\n",
      "Characterizing a tessellation of the dataset\n",
      "Tessellation task info\n",
      "TaskID 0\n",
      "(Voronoi) cell has volume yes\n",
      "(Voronoi) cell has neighbors no\n",
      "(Voronoi) cell has geometry no\n",
      "(Voronoi) cell has Weinberg (p)vector no\n",
      "(Voronoi) cell has edge thresholds values when a facet becomes part of an edge of the dataset yes\n",
      "\n",
      "Rank 0 identifying which portion of the dataset should become tessellated ...\n",
      "Thread 0 processing zmi_halo, zmi, zmx, zmx_halo -80.0807;-75.0807;-0.0200342;4.97997 has_zmi_halo 0 has_zmx_halo 0\n",
      "Thread 0 took 13.5495 s, nvertices_cur 0 nfacets_cur 0\n",
      "Rank 0 hybrid tessellating took 13.5644 seconds\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "Writing info results for tessellation task 0 was successful\n",
      "Rank 0 left MPI_COMM_WORLD deconstructed\n",
      "paraprobe-tessellator success\n",
      "Computing SHA256 hash for file named PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "Writing configuration file ...\n",
      "PARAPROBE.Surfacer.Config.SimID.1.nxs was written successfully\n",
      "paraprobe-surfacer\n",
      "A tool of the paraprobe-toolbox supporting FAIR materials science research\n",
      "Supporting the community with strong-scaling and open tools for robust and automated uncertainty quantification...\n",
      "\n",
      "The compiled code of this tool uses the source code with the following GitSha:\n",
      "v0.4\n",
      "\"v0.5.1\"\n",
      "Preprocessor run\n",
      "Aug 26 2024\n",
      "23:47:39\n",
      "Paraprobe can be cited via the following papers...\n",
      "Collecting 5 publications for the tool to cite:\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and A. Breen and E. A. J\"agle and B. Gault\n",
      "On Strong Scaling Open Source Tools for Mining Atom Probe Tomography Data\n",
      "Microscopy and Microanalysis, 2019, Volume 25, Supplement S2, pp298-299\n",
      "https://doi.org/10.1017/S1431927619002228\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and H. Zhao and M. H. C\"{c}elik E. A. J\"agle and B. Gault\n",
      "On strong-scaling and open-source tools for analyzing atom probe tomography data\n",
      "npj Computational Materials, 2021, Volume 7, ppArticle number 21\n",
      "https://doi.org/10.1038/s41524-020-00486-1\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and A. J. London  and J. Wang and D. K. Schreiber and F. Mendez-Martin and I. Ghamarian and H. Bilal and A. V.Ceguerra\n",
      "Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy\n",
      "Microscopy and Microanalysis, 2021, pp1-16\n",
      "https://doi.org/10.1017/S1431927621012241\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and M. Kasemer and A. Breen and B. Gault\n",
      "Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation\n",
      "Journal of Applied Crystallography, 2021, Volume 54, pp1490-1508\n",
      "https://doi.org/10.1107/S1600576721008578\n",
      "\n",
      "\n",
      "Preprint\n",
      "M. K\"uhbach and V. V. Rielli and S. Primig and A. Saxena and B. Jenkins and D. Mayweg and A. Reichmann and S. Kardos and L. Romaner and S. Brockhauser\n",
      "CGM paper\n",
      "arXiv, 2022\n",
      "https://arxiv.org/abs/2205.13510\n",
      "\n",
      "\n",
      "ConfigSurfacer::\n",
      "Reading configuration from PARAPROBE.Surfacer.Config.SimID.1.nxs\n",
      "Reading configuration for task 0\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs__\n",
      "InputfileDataset /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "ReconstructionDatasetName /entry1/atom_probe/reconstruction/reconstructed_positions\n",
      "MassToChargeDatasetName /entry1/atom_probe/mass_to_charge_conversion/mass_to_charge\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs__\n",
      "InputfileIonTypes /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "IonTypesGroupName /entry1/iontypes\n",
      "LinearSubSamplingRange\n",
      "[ 0, 1, 4294967295 ]\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "EdgeQuantificationMethod 2\n",
      "EdgeDetectionKernelWidth 1\n",
      "AlphaShapeSelectionMethod 1\n",
      "has_exterior_facets 1\n",
      "has_closure 1\n",
      "has_interior_tetrahedra 0\n",
      "Alpha-shape task info\n",
      "TaskID 0\n",
      "Edge quantification based on a naive passing of point cloud data\n",
      "Edge quantification kernel width 1\n",
      "Alpha shape value representing infinity i.e. the convex hull using a convex hull computation algorithm\n",
      "Alpha values \n",
      "AlphaShape has exterior facets yes\n",
      "AlphaShape has exterior facet polyhedron checked for self-intersections and closure yes\n",
      "AlphaShape has interior tetrahedra no\n",
      "AlphaShape has vector of alpha values when facets appear no\n",
      "\n",
      "NumberOfConnectedComponents 1\n",
      "AdvIonPruningBinWidthRange LinearSubSamplingRange\n",
      "[ 1, 1, 1 ]\n",
      "\n",
      "RefinementDensityControlFactor 2\n",
      "Configuration from file PARAPROBE.Surfacer.Config.SimID.1.nxs was accepted\n",
      "This analysis has SimulationID SimID.1\n",
      "Results of this analysis are written to PARAPROBE.Surfacer.Results.SimID.1.nxs\n",
      "\n",
      "Rank 0 initialized, we are now MPI_COMM_WORLD parallel using MPI_THREAD_FUNNELED\n",
      "Adding iontype ...\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "subgrpnm /entry1/iontypes/ion26 does not exists !\n",
      "Reporting the rangeTable\n",
      "0\n",
      "id 0\n",
      "charge neutral\n",
      "isotope vector \n",
      "0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "1\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "2\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "3\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "4\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "5\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "6\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "7\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "8\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "9\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "10\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "11\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "12\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "13\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "14\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "15\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "16\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "17\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "18\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "19\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "20\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "21\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "22\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "23\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "24\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "25\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Computing the elemental decomposition of the these iontypes\n",
      "molecular ion decomposition for iontype 0\n",
      "0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 0\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 1\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 2\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 3\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 4\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 5\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 6\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 7\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 8\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 9\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 10\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 11\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 12\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 13\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 14\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 15\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 16\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 17\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 18\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 19\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 20\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 21\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 22\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 23\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 24\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 25\n",
      "24 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 2\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs read /entry1/iontypes successfully\n",
      "Rank 0 loaded rng.nuclides.isotopes.size() 26 iontypes\n",
      "Rank MASTER all relevant input was loaded successfully\n",
      "Applied all filter accepted 945211 omitted 0\n",
      "Filter state accepted 945211 omitted 0 total ion fraction accepted 1\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "Writing analysis window was successful\n",
      "Characterizing edge of the dataset\n",
      "Alpha-shape task info\n",
      "TaskID 0\n",
      "Edge quantification based on a naive passing of point cloud data\n",
      "Edge quantification kernel width 1\n",
      "Alpha shape value representing infinity i.e. the convex hull using a convex hull computation algorithm\n",
      "Alpha values \n",
      "AlphaShape has exterior facets yes\n",
      "AlphaShape has exterior facet polyhedron checked for self-intersections and closure yes\n",
      "AlphaShape has interior tetrahedra no\n",
      "AlphaShape has vector of alpha values when facets appear no\n",
      "\n",
      "Rank 0 computing a model for the edge of the dataset ...\n",
      "Computing a convex hull from 945211 points using the CGAL library ...\n",
      "The convex hull has 637 vertices and 1270 faces\n",
      "Watertight model: yes, volume is 48562 nm^3, checking watertightness took 1.3779e-05 seconds\n",
      "Reporting details about the successfully computed convex hull\n",
      "ncomponents 1\n",
      "ninteriortets 0\n",
      "alpha 1.79769e+308 nm\n",
      "offset 1e-05 nm\n",
      "volume interior tetrahedra 0 nm^3\n",
      "volume watertight mesh 48562 nm^3\n",
      "delaunay 0.0143969 s\n",
      "a-shape compute 0.501273 s\n",
      "a-shape filter 0 s\n",
      "a-shape get prims 0 s\n",
      "a-shape get vol 0 s\n",
      "a-shape get alphas 0 s\n",
      "a-shape exterior facet set is watertight yes\n",
      "a-shape exterior facet set can be used to form a closed mesh yes\n",
      "\n",
      "vrts.size() 637\n",
      "fcts.size() 1270\n",
      "Writing alphashape geometry was successful\n",
      "Rank 0 left MPI_COMM_WORLD deconstructed\n",
      "paraprobe-surfacer success\n",
      "Reading iontypes from /entry1/iontypes/iontypes\n",
      "Ions total 945211, i.e. 0.945 mio\n",
      "\t7.2154 at.-%,\t\t[0], 68201\n",
      "\t72.4676 at.-%,\tSi ++\t[1], 684972\n",
      "\t0.6135 at.-%,\tSi +\t[2], 5799\n",
      "\t0.0455 at.-%,\tCr +\t[3], 430\n",
      "\t2.3834 at.-%,\tSi +\t[4], 22528\n",
      "\t0.9293 at.-%,\tSi +\t[5], 8784\n",
      "\t4.0116 at.-%,\tSi ++\t[6], 37918\n",
      "\t2.6528 at.-%,\tSi ++\t[7], 25075\n",
      "\t0.0157 at.-%,\tCr +\t[8], 148\n",
      "\t0.0486 at.-%,\tCr ++\t[9], 459\n",
      "\t0.018 at.-%,\tCr ++\t[10], 170\n",
      "\t0.0244 at.-%,\tCu +\t[11], 231\n",
      "\t0.0478 at.-%,\tCu +\t[12], 452\n",
      "\t0.0452 at.-%,\tC +\t[13], 427\n",
      "\t0.0295 at.-%,\tC ++\t[14], 279\n",
      "\t0.0904 at.-%,\tO +\t[15], 854\n",
      "\t0.053 at.-%,\tO +\t[16], 501\n",
      "\t0.0923 at.-%,\tCr O +\t[17], 872\n",
      "\t0.0244 at.-%,\tCr O +\t[18], 231\n",
      "\t0.0196 at.-%,\tCr O +\t[19], 185\n",
      "\t0.0081 at.-%,\tCr O ++\t[20], 77\n",
      "\t0.0186 at.-%,\tCr O ++\t[21], 176\n",
      "\t0.0148 at.-%,\tCr O ++\t[22], 140\n",
      "\t0.0405 at.-%,\tCr O O +\t[23], 383\n",
      "\t0.0274 at.-%,\tCr O O ++\t[24], 259\n",
      "\t9.0625 at.-%,\tCr Cr O ++\t[25], 85660\n",
      "Aggregate information for unique molecular ions (considering charge state)\n",
      "\t7.2154 at.-%,\t\t[0], 68201\n",
      "\t79.1321 at.-%,\tSi ++\t[1, 6, 7], 747965\n",
      "\t3.9262 at.-%,\tSi +\t[2, 4, 5], 37111\n",
      "\t0.0612 at.-%,\tCr +\t[3, 8], 578\n",
      "\t0.0665 at.-%,\tCr ++\t[9, 10], 629\n",
      "\t0.0723 at.-%,\tCu +\t[11, 12], 683\n",
      "\t0.0452 at.-%,\tC +\t[13], 427\n",
      "\t0.0295 at.-%,\tC ++\t[14], 279\n",
      "\t0.1434 at.-%,\tO +\t[15, 16], 1355\n",
      "\t0.1363 at.-%,\tCr O +\t[17, 18, 19], 1288\n",
      "\t0.0416 at.-%,\tCr O ++\t[20, 21, 22], 393\n",
      "\t0.0405 at.-%,\tCr O O +\t[23], 383\n",
      "\t0.0274 at.-%,\tCr O O ++\t[24], 259\n",
      "\t9.0625 at.-%,\tCr Cr O ++\t[25], 85660\n",
      "Aggregate information for unique molecular ions (ignoring charge state)\n",
      "\t7.2154 at.-%,\t\t[0], 68201\n",
      "\t83.0583 at.-%,\tSi\t[1, 2, 4, 5, 6, 7], 785076\n",
      "\t0.1277 at.-%,\tCr\t[3, 8, 9, 10], 1207\n",
      "\t0.0723 at.-%,\tCu\t[11, 12], 683\n",
      "\t0.0747 at.-%,\tC\t[13, 14], 706\n",
      "\t0.1434 at.-%,\tO\t[15, 16], 1355\n",
      "\t0.1778 at.-%,\tCr O\t[17, 18, 19, 20, 21, 22], 1681\n",
      "\t0.0679 at.-%,\tCr O O\t[23, 24], 642\n",
      "\t9.0625 at.-%,\tCr Cr O\t[25], 85660\n",
      "The entire dataset contains a total of 945211 ions.\n",
      "The selected ROI contains a total of 44861 ions.\n",
      "(945211,)\n",
      "(945211,)\n",
      "Cumulated distribution of cell volume computed\n",
      "PARAPROBE.Tessellator.Results.SimID.1.nxs.EntryId.1.TaskId.1.CellsAllVolCDF.png saved to disk.\n",
      "Computing SHA256 hash for file named PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Surfacer.Results.SimID.1.nxs\n",
      "Writing configuration file ...\n",
      "PARAPROBE.Distancer.Config.SimID.1.nxs was written successfully\n",
      "paraprobe-distancer\n",
      "A tool of the paraprobe-toolbox supporting FAIR materials science research\n",
      "Supporting the community with strong-scaling and open tools for robust and automated uncertainty quantification...\n",
      "\n",
      "The compiled code of this tool uses the source code with the following GitSha:\n",
      "v0.4\n",
      "\"v0.5.1\"\n",
      "Preprocessor run\n",
      "Aug 26 2024\n",
      "23:47:39\n",
      "Paraprobe can be cited via the following papers...\n",
      "Collecting 5 publications for the tool to cite:\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and A. Breen and E. A. J\"agle and B. Gault\n",
      "On Strong Scaling Open Source Tools for Mining Atom Probe Tomography Data\n",
      "Microscopy and Microanalysis, 2019, Volume 25, Supplement S2, pp298-299\n",
      "https://doi.org/10.1017/S1431927619002228\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and H. Zhao and M. H. C\"{c}elik E. A. J\"agle and B. Gault\n",
      "On strong-scaling and open-source tools for analyzing atom probe tomography data\n",
      "npj Computational Materials, 2021, Volume 7, ppArticle number 21\n",
      "https://doi.org/10.1038/s41524-020-00486-1\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and A. J. London  and J. Wang and D. K. Schreiber and F. Mendez-Martin and I. Ghamarian and H. Bilal and A. V.Ceguerra\n",
      "Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy\n",
      "Microscopy and Microanalysis, 2021, pp1-16\n",
      "https://doi.org/10.1017/S1431927621012241\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and M. Kasemer and A. Breen and B. Gault\n",
      "Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation\n",
      "Journal of Applied Crystallography, 2021, Volume 54, pp1490-1508\n",
      "https://doi.org/10.1107/S1600576721008578\n",
      "\n",
      "\n",
      "Preprint\n",
      "M. K\"uhbach and V. V. Rielli and S. Primig and A. Saxena and B. Jenkins and D. Mayweg and A. Reichmann and S. Kardos and L. Romaner and S. Brockhauser\n",
      "CGM paper\n",
      "arXiv, 2022\n",
      "https://arxiv.org/abs/2205.13510\n",
      "\n",
      "\n",
      "ConfigDistancer::\n",
      "Reading configuration from PARAPROBE.Distancer.Config.SimID.1.nxs\n",
      "Reading configuration for task 0\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs__\n",
      "InputfileDataset /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "ReconstructionDatasetName /entry1/atom_probe/reconstruction/reconstructed_positions\n",
      "MassToChargeDatasetName /entry1/atom_probe/mass_to_charge_conversion/mass_to_charge\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs__\n",
      "InputfileIonTypes /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "IonTypesGroupName /entry1/iontypes\n",
      "LinearSubSamplingRange\n",
      "[ 0, 1, 4294967295 ]\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "n_files 1\n",
      "Load triangle data from PARAPROBE.Surfacer.Results.SimID.1.nxs\n",
      "Load vertex coordinates from /entry1/point_set_wrapping/alpha_complex1/triangle_set/triangles/vertices\n",
      "Load facet indices from /entry1/point_set_wrapping/alpha_complex1/triangle_set/triangles/faces\n",
      "Computing distance of ions irregardless the triangle set !\n",
      "taskid 0\n",
      "trimeshes\n",
      "h5fn PARAPROBE.Surfacer.Results.SimID.1.nxs\n",
      "dsnm_verts /entry1/point_set_wrapping/alpha_complex1/triangle_set/triangles/vertices\n",
      "dsnm_facets /entry1/point_set_wrapping/alpha_complex1/triangle_set/triangles/faces\n",
      "dsnm_vnormals \n",
      "dsnm_fnormals \n",
      "dsnm_patchid \n",
      "patch_identifier_filter\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "\n",
      "\n",
      "ItrvQryDistEpsilon 0.0001 nm\n",
      "ItrvQryDistIfoHdlBinWidthMin 1 nm\n",
      "AdvDistancingBinWidthRange LinearSubSamplingRange\n",
      "[ 1, 2, 10 ]\n",
      "\n",
      "IOStoreDistances 1\n",
      "Configuration from file PARAPROBE.Distancer.Config.SimID.1.nxs was accepted\n",
      "This analysis has SimulationID SimID.1\n",
      "Results of this analysis are written to PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "\n",
      "Rank 0 initialized, we are now MPI_COMM_WORLD parallel using MPI_THREAD_FUNNELED\n",
      "Adding iontype ...\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "subgrpnm /entry1/iontypes/ion26 does not exists !\n",
      "Reporting the rangeTable\n",
      "0\n",
      "id 0\n",
      "charge neutral\n",
      "isotope vector \n",
      "0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "1\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "2\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "3\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "4\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "5\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "6\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "7\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "8\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "9\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "10\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "11\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "12\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "13\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "14\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "15\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "16\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "17\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "18\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "19\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "20\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "21\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "22\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "23\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "24\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "25\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Computing the elemental decomposition of the these iontypes\n",
      "molecular ion decomposition for iontype 0\n",
      "0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 0\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 1\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 2\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 3\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 4\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 5\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 6\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 7\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 8\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 9\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 10\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 11\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 12\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 13\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 14\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 15\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 16\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 17\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 18\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 19\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 20\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 21\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 22\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 23\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 24\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 25\n",
      "24 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 2\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs read /entry1/iontypes successfully\n",
      "Rank 0 loaded rng.nuclides.isotopes.size() 26 iontypes\n",
      "Rank MASTER all relevant input was loaded successfully\n",
      "Applied all filter accepted 945211 omitted 0\n",
      "Filter state accepted 945211 omitted 0 total ion fraction accepted 1\n",
      "Neither a patchid whitelist nor blacklist will be used, all triangles from this trimeshes will be added to the complex!\n",
      "triangles.size() 1270\n",
      "triangles_signed_normals.size() 0\n",
      "triangles_patchid.size() 1270\n",
      "tritreeHdl kauri built successfully with 1270 triangles and 2539 AABB tree nodes\n",
      "Rank 0 built a triangle tree\n",
      "tri_xyz_box\n",
      "xmi/xmx -20.4336, 19.7064\n",
      "ymi/ymx -17.8572, 21.283\n",
      "zmi/zmx -75.0807, -0.0200342\n",
      "xsz/ysz/zsz 40.14;39.1402;75.0606\n",
      "\n",
      "Iterative querying of distances Rmodel_iter 81.1354 Ledge_iter 10\n",
      "Point cloud voxelization performed\n",
      "itrvQryDistIfoHdl computing_distances took 0.0137451 seconds\n",
      "About to start next iteration with Ledge_iter 8\n",
      "Iterative querying of distances Rmodel_iter 81.1354 Ledge_iter 8\n",
      "Point cloud voxelization performed\n",
      "itrvQryDistIfoHdl computing_distances took 0.00719315 seconds\n",
      "About to start next iteration with Ledge_iter 6\n",
      "Iterative querying of distances Rmodel_iter 81.1354 Ledge_iter 6\n",
      "Point cloud voxelization performed\n",
      "itrvQryDistIfoHdl computing_distances took 0.0109027 seconds\n",
      "About to start next iteration with Ledge_iter 4\n",
      "Iterative querying of distances Rmodel_iter 81.1354 Ledge_iter 4\n",
      "Point cloud voxelization performed\n",
      "itrvQryDistIfoHdl computing_distances took 0.0232012 seconds\n",
      "About to start next iteration with Ledge_iter 2\n",
      "Iterative querying of distances Rmodel_iter 81.1354 Ledge_iter 2\n",
      "Point cloud voxelization performed\n",
      "itrvQryDistIfoHdl computing_distances took 0.0888747 seconds\n",
      "About to start next iteration with Ledge_iter 0\n",
      "Rank 0 estimated useful query distances to cut numerical costs in subsequent point-triangle distancing\n",
      "Rank 0 now executing analytical point-to-triangle distancing ...\n",
      "Rank 0 cooperative distancing for ions was successful took 2.92121 seconds\n",
      "Rank 0 computing parallelized distance to surface completed in 2.92375 seconds\n",
      "Rank 0 computed analytical point to closest triangle distances\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in unsigned char into a bitfield\n",
      "8 bits in an unsigned char\n",
      "in.size() 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "Rank 0 left MPI_COMM_WORLD deconstructed\n",
      "paraprobe-distancer success\n",
      "Computing SHA256 hash for file named PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Surfacer.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "Writing configuration file ...\n",
      "PARAPROBE.Nanochem.Config.SimID.1.nxs was written successfully\n",
      "paraprobe-nanochem\n",
      "A tool of the paraprobe-toolbox supporting FAIR materials science research\n",
      "Supporting the community with strong-scaling and open tools for robust and automated uncertainty quantification...\n",
      "\n",
      "The compiled code of this tool uses the source code with the following GitSha:\n",
      "v0.4\n",
      "\"v0.5.1\"\n",
      "Preprocessor run\n",
      "Aug 26 2024\n",
      "23:47:39\n",
      "Paraprobe can be cited via the following papers...\n",
      "Collecting 5 publications for the tool to cite:\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and A. Breen and E. A. J\"agle and B. Gault\n",
      "On Strong Scaling Open Source Tools for Mining Atom Probe Tomography Data\n",
      "Microscopy and Microanalysis, 2019, Volume 25, Supplement S2, pp298-299\n",
      "https://doi.org/10.1017/S1431927619002228\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and H. Zhao and M. H. C\"{c}elik E. A. J\"agle and B. Gault\n",
      "On strong-scaling and open-source tools for analyzing atom probe tomography data\n",
      "npj Computational Materials, 2021, Volume 7, ppArticle number 21\n",
      "https://doi.org/10.1038/s41524-020-00486-1\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and A. J. London  and J. Wang and D. K. Schreiber and F. Mendez-Martin and I. Ghamarian and H. Bilal and A. V.Ceguerra\n",
      "Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy\n",
      "Microscopy and Microanalysis, 2021, pp1-16\n",
      "https://doi.org/10.1017/S1431927621012241\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and M. Kasemer and A. Breen and B. Gault\n",
      "Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation\n",
      "Journal of Applied Crystallography, 2021, Volume 54, pp1490-1508\n",
      "https://doi.org/10.1107/S1600576721008578\n",
      "\n",
      "\n",
      "Preprint\n",
      "M. K\"uhbach and V. V. Rielli and S. Primig and A. Saxena and B. Jenkins and D. Mayweg and A. Reichmann and S. Kardos and L. Romaner and S. Brockhauser\n",
      "CGM paper\n",
      "arXiv, 2022\n",
      "https://arxiv.org/abs/2205.13510\n",
      "\n",
      "\n",
      "ConfigNanochem::\n",
      "Reading configuration from PARAPROBE.Nanochem.Config.SimID.1.nxs\n",
      "Reading configuration for task 0\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs__\n",
      "InputfileDataset /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "ReconstructionDatasetName /entry1/atom_probe/reconstruction/reconstructed_positions\n",
      "MassToChargeDatasetName /entry1/atom_probe/mass_to_charge_conversion/mass_to_charge\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs__\n",
      "InputfileIonTypes /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "IonTypesGroupName /entry1/iontypes\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Surfacer.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Surfacer.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Surfacer.Results.SimID.1.nxs__\n",
      "file_name /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Surfacer.Results.SimID.1.nxs\n",
      "dsnm_vrts /entry1/point_set_wrapping/alpha_complex1/triangle_set/triangles/vertices\n",
      "dsnm_fcts /entry1/point_set_wrapping/alpha_complex1/triangle_set/triangles/faces\n",
      "InputEdgeMesh InputfilePrimitives /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Surfacer.Results.SimID.1.nxs\n",
      "DatasetPrimitivesVertexPosition /entry1/point_set_wrapping/alpha_complex1/triangle_set/triangles/vertices\n",
      "DatasetPrimitivesFacetIndices /entry1/point_set_wrapping/alpha_complex1/triangle_set/triangles/faces\n",
      "DatasetPrimitivesVertexNormal \n",
      "DatasetPrimitivesFacetNormal \n",
      "DatasetPrimitivesPatchIndices \n",
      "patch_identifier_filter MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs__\n",
      "InputfileIonToEdgeDistances /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "IonToEdgeDistancesDatasetName /entry1/point_to_triangle/distance\n",
      "LinearSubSamplingRange\n",
      "[ 0, 1, 4294967295 ]\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "Perform delocalization and analyze iso-surfaces on it\n",
      "IsoSurfacingTasks.back().delocalization 1\n",
      "IsoSurfacingTasks.back().normalization 1\n",
      "IsoSurfacingTasks.back().deloc_method resolve_element\n",
      "nuclide_whitelist.size() 32\n",
      "charge_state_whitelist.size() 0\n",
      "IsoSurfacingTasks.back().gridresolutions.size() 1\n",
      "IsoSurfacingTasks.back().deloc_halfsize_a 2\n",
      "IsoSurfacingTasks.back().deloc_sigma.size() 1\n",
      "IOStoreIsoSrfScalarFields 1\n",
      "IsoSurfacingTasks.back().edge_handling 0\n",
      "IsoSurfacingTasks.back().edge_threshold 1\n",
      "IsoSurfacingTasks.back().isovalues.size() 5\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfTriSoup 1\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfObjects 1\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfClosedGeometry 1\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfClosedProps 1\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfClosedOBB 1\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfClosedIons 1\n",
      "IsoSurfacingTasks.back().DetectObjectEdgeTruncation 1\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfProxy 0\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfProxyGeometry 0\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfProxyProps 0\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfProxyOBB 0\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfProxyIons 0\n",
      "IsoSurfacingTasks.back().DetectProxyEdgeTruncation 0\n",
      "IsoSurfacingTasks.back().IOStoreIsoSrfClosedAutoProxigram 0\n",
      "IsoSurfacingTasks.back().DetectROIEdgeTruncation 0\n",
      "Iso-surfacing tasklist\n",
      "tasklistid 0\n",
      "deloc_method resolve_element\n",
      "nuclide_hash_whitelist\n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "charge_state_whitelist\n",
      "\n",
      "Ions taken into account itypes\n",
      "Ions taken into account itypes_whitelist\n",
      "Elements taken into account after molecular ion decomposition elemtypes_whitelist\n",
      "Delocalization truncated anisotropic 3D Gaussian kernel, decomposing molecular ions\n",
      "Kernel halfsize a 2\n",
      "Kernel sigma values\n",
      "1\n",
      "normalization based on composition ion/ion at.-% dimensionless\n",
      "edge handling creating triangles at the edge of the dataset\n",
      "edge threshold 1 nm\n",
      "gridresolutions\n",
      "1 nm\n",
      "isovalues\n",
      "0.01\n",
      "0.02\n",
      "0.03\n",
      "0.04\n",
      "0.05\n",
      "store isosurface scalar fields yes\n",
      "store isosurface triangle soup yes\n",
      "store isosurface objects yes\n",
      "store closed objects geometry yes\n",
      "store closed objects props (volume, dimensions, orientation) yes\n",
      "store closed objects OBB yes\n",
      "store closed objects which ions included yes\n",
      "store proxy objects geometry no\n",
      "store proxy objects props (volume, dimensions, orientation) no\n",
      "store proxy objects OBB no\n",
      "store proxy objects which ions included no\n",
      "store free surface patches geometry auto-proxigram no\n",
      "store objects geometry auto-proxigrams no\n",
      "detecting objects possibly truncated by the edge of the dataset yes\n",
      "detecting proxies possibly truncated by the edge of the dataset no\n",
      "detecting auto ROIs possibly truncated by the edge of the dataset no\n",
      "\n",
      "MaxMemoryPerComputingNode 8589934592\n",
      "MinScalarFieldGradientMagnitude 0.01\n",
      "TriSoupClusteringKDTreeMaxLeafSize 256\n",
      "InterfaceModellingKDTreeMaxLeafSize 32\n",
      "LinearTimeVolVoxelEdgeLength 1\n",
      "TriSoupClusteringMaxDistance 0.001\n",
      "OBBEpsilon 0.001\n",
      "ClosedPolyhedraBVHQueryRadius 0.1\n",
      "MinIonDistanceToEdge 1\n",
      "VolFracQualifyingLargeObjects 0.01\n",
      "Int2FloatOverflowThreshold 100000\n",
      "TetGenFlags pqQ\n",
      "PLCtoTetsRelativeVolumeMismatch 0.001\n",
      "MinIonSupportForClosedObjects 1\n",
      "NGonalPrismNumberOfFacets 360\n",
      "Configuration from file PARAPROBE.Nanochem.Config.SimID.1.nxs was accepted\n",
      "This analysis has SimulationID SimID.1\n",
      "Results of this analysis are written to PARAPROBE.Nanochem.Results.SimID.1.nxs\n",
      "\n",
      "Rank 0 initialized, we are now MPI_COMM_WORLD parallel using MPI_THREAD_FUNNELED\n",
      "Adding iontype ...\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "subgrpnm /entry1/iontypes/ion26 does not exists !\n",
      "Reporting the rangeTable\n",
      "0\n",
      "id 0\n",
      "charge neutral\n",
      "isotope vector \n",
      "0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "1\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "2\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "3\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "4\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "5\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "6\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "7\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "8\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "9\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "10\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "11\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "12\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "13\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "14\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "15\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "16\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "17\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "18\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "19\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "20\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "21\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "22\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "23\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "24\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "25\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Computing the elemental decomposition of the these iontypes\n",
      "molecular ion decomposition for iontype 0\n",
      "0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 0\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 1\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 2\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 3\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 4\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 5\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 6\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 7\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 8\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 9\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 10\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 11\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 12\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 13\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 14\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 15\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 16\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 17\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 18\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 19\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 20\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 21\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 22\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 23\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 24\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 25\n",
      "24 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 2\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs read /entry1/iontypes successfully\n",
      "Rank 0 loaded rng.nuclides.isotopes.size() 26 iontypes\n",
      "Rank MASTER all relevant input was loaded successfully\n",
      "Rank MASTER all ion to primitive distances were loaded successfully\n",
      "Rank MASTER all ion-to-edge distances were loaded successfully\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Surfacer.Results.SimID.1.nxs read edge mesh successfully\n",
      "Rank MASTER mesh of a representation of the edge of the dataset was loaded successfully\n",
      "Rank MASTER edge mesh was loaded successfully\n",
      "Relevant input has the following total counts for the following ion types\n",
      "Total ion count 945211\n",
      "0\t\t68201\n",
      "1\t\t684972\n",
      "2\t\t5799\n",
      "3\t\t430\n",
      "4\t\t22528\n",
      "5\t\t8784\n",
      "6\t\t37918\n",
      "7\t\t25075\n",
      "8\t\t148\n",
      "9\t\t459\n",
      "10\t\t170\n",
      "11\t\t231\n",
      "12\t\t452\n",
      "13\t\t427\n",
      "14\t\t279\n",
      "15\t\t854\n",
      "16\t\t501\n",
      "17\t\t872\n",
      "18\t\t231\n",
      "19\t\t185\n",
      "20\t\t77\n",
      "21\t\t176\n",
      "22\t\t140\n",
      "23\t\t383\n",
      "24\t\t259\n",
      "25\t\t85660\n",
      "Applied all filter accepted 945211 omitted 0\n",
      "Filter state accepted 945211 omitted 0 total ion fraction accepted 1\n",
      "Rank 0 processes gridding task 1\n",
      "Rank 0 processes delocalization task ...\n",
      "Iso-surfacing tasklist\n",
      "taskid 1\n",
      "gridid 1\n",
      "dlzid 1\n",
      "isrfid 4294967295\n",
      "deloc_method resolve_element\n",
      "nuclide_hash_whitelist\n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "charge_state_whitelist\n",
      "\n",
      "Ions taken into account\n",
      "itypes_whitelist\n",
      "elemtypes_whitelist\n",
      "delocalization truncated anisotropic 3D Gaussian kernel, decomposing molecular ions\n",
      "kernel halfsize a 0\n",
      "kernel sigma 0\n",
      "normalization based on composition\n",
      "edge handling letting MC place triangles also to the edge of the dataset\n",
      "edge threshold 1 nm\n",
      "resu 1 nm\n",
      "isoval 0\n",
      "store isosurface scalar field yes\n",
      "store isosurface triangle soup no\n",
      "store isosurface objects no\n",
      "store objects geometry no\n",
      "store objects properties no\n",
      "store objects optimal bounding box no\n",
      "store objects which ions included no\n",
      "store proxies geometry no\n",
      "store proxies properties no\n",
      "store proxies optimal bounding box no\n",
      "store proxies which ions included no\n",
      "\n",
      "Defining a box for the delocalization\n",
      "xmi/xmx -20.4336, 19.7064\n",
      "ymi/ymx -17.8572, 21.283\n",
      "zmi/zmx -75.0807, -0.0200342\n",
      "xsz/ysz/zsz 40.14;39.1402;75.0606\n",
      "\n",
      "Defining the voxelgrid with the guard zone including the halo for the kernels\n",
      "nx/ny/nz/nxy/nxyz 47, 46, 82, 2162, 177284\n",
      "origin xyz xyz -23.4336, -20.8572, -78.0807\n",
      "\n",
      "origin offset xyz 0, 0, 0\n",
      "\n",
      "aabb xmi/xmx -23.4336, 23.5664\n",
      "ymi/ymx -20.8572, 25.1428\n",
      "zmi/zmx -78.0807, 3.91935\n",
      "xsz/ysz/zsz 47;46;82\n",
      "\n",
      "SQRRmax 0\n",
      "\n",
      "Thread 0 mygrid \n",
      "nx/ny/nz/nxy/nxyz 47, 46, 82, 2162, 177284\n",
      "origin xyz xyz -23.4336, -20.8572, -78.0807\n",
      "\n",
      "origin offset xyz 0, 0, 0\n",
      "\n",
      "aabb xmi/xmx -23.4336, 23.5664\n",
      "ymi/ymx -20.8572, 25.1428\n",
      "zmi/zmx -78.0807, 3.91935\n",
      "xsz/ysz/zsz 47;46;82\n",
      "\n",
      "SQRRmax 0\n",
      "\n",
      "Start delocalizing for ityp 0\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 0 sum 68201.000000000451109372079372406 !!!\n",
      "Start delocalizing for ityp 1\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 1 sum 684971.99999999394640326499938965 !!!\n",
      "Start delocalizing for ityp 2\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 2 sum 5799.0000000000582076609134674072 !!!\n",
      "Start delocalizing for ityp 3\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 3 sum 429.99999999999903366187936626375 !!!\n",
      "Start delocalizing for ityp 4\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 4 sum 22528.000000000003637978807091713 !!!\n",
      "Start delocalizing for ityp 5\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 5 sum 8783.9999999999927240423858165741 !!!\n",
      "Start delocalizing for ityp 6\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 6 sum 37917.999999999985448084771633148 !!!\n",
      "Start delocalizing for ityp 7\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 7 sum 25074.999999999843566911295056343 !!!\n",
      "Start delocalizing for ityp 8\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 8 sum 148.00000000000071054273576010019 !!!\n",
      "Start delocalizing for ityp 9\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 9 sum 458.99999999999681676854379475117 !!!\n",
      "Start delocalizing for ityp 10\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 10 sum 170.00000000000051159076974727213 !!!\n",
      "Start delocalizing for ityp 11\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 11 sum 231.00000000000002842170943040401 !!!\n",
      "Start delocalizing for ityp 12\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 12 sum 452.0000000000015347723092418164 !!!\n",
      "Start delocalizing for ityp 13\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 13 sum 427.00000000000176214598468504846 !!!\n",
      "Start delocalizing for ityp 14\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 14 sum 279.0000000000015347723092418164 !!!\n",
      "Start delocalizing for ityp 15\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 15 sum 854.00000000000227373675443232059 !!!\n",
      "Start delocalizing for ityp 16\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 16 sum 501.0000000000003979039320256561 !!!\n",
      "Start delocalizing for ityp 17\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 17 sum 871.99999999999897681846050545573 !!!\n",
      "Start delocalizing for ityp 18\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 18 sum 230.99999999999985789145284797996 !!!\n",
      "Start delocalizing for ityp 19\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 19 sum 185.00000000000011368683772161603 !!!\n",
      "Start delocalizing for ityp 20\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 20 sum 77.000000000000056843418860808015 !!!\n",
      "Start delocalizing for ityp 21\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 21 sum 176.00000000000088107299234252423 !!!\n",
      "Start delocalizing for ityp 22\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 22 sum 139.99999999999957367435854393989 !!!\n",
      "Start delocalizing for ityp 23\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 23 sum 382.99999999999852207110961899161 !!!\n",
      "Start delocalizing for ityp 24\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 24 sum 259.0000000000015347723092418164 !!!\n",
      "Start delocalizing for ityp 25\n",
      "kernel_type: gaussian\n",
      "kernel_halfsize: 2\n",
      "kernel_sigma: 1\n",
      "IMPLEMENT write_iontype_specific_delocalization_result() for ityp 25 sum 85659.999999999810825102031230927 !!!\n",
      "Delocalization gaussian fast including the decomposing of molecular ions in their elements took 5.5911167099998237972613424062729 s\n",
      "voxelize_delocalize_compose_from_iontype\n",
      "ityp: 0 multiplicity sum: 0 multiplicity trg: 0\n",
      "ityp: 1 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 2 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 3 multiplicity sum: 1 multiplicity trg: 1\n",
      "ityp: 4 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 5 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 6 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 7 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 8 multiplicity sum: 1 multiplicity trg: 1\n",
      "ityp: 9 multiplicity sum: 1 multiplicity trg: 1\n",
      "ityp: 10 multiplicity sum: 1 multiplicity trg: 1\n",
      "ityp: 11 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 12 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 13 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 14 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 15 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 16 multiplicity sum: 1 multiplicity trg: 0\n",
      "ityp: 17 multiplicity sum: 2 multiplicity trg: 1\n",
      "ityp: 18 multiplicity sum: 2 multiplicity trg: 1\n",
      "ityp: 19 multiplicity sum: 2 multiplicity trg: 1\n",
      "ityp: 20 multiplicity sum: 2 multiplicity trg: 1\n",
      "ityp: 21 multiplicity sum: 2 multiplicity trg: 1\n",
      "ityp: 22 multiplicity sum: 2 multiplicity trg: 1\n",
      "ityp: 23 multiplicity sum: 3 multiplicity trg: 1\n",
      "ityp: 24 multiplicity sum: 3 multiplicity trg: 1\n",
      "ityp: 25 multiplicity sum: 3 multiplicity trg: 2\n",
      "ityp_all.size() 26\n",
      "ityp_cand.size() 13\n",
      "Loaded ityp-specific delocalization field values for ityp 0 success \n",
      "Loaded ityp-specific delocalization field values for ityp 1 success \n",
      "Loaded ityp-specific delocalization field values for ityp 2 success \n",
      "Loaded ityp-specific delocalization field values for ityp 3 success \n",
      "Loaded ityp-specific delocalization field values for ityp 4 success \n",
      "Loaded ityp-specific delocalization field values for ityp 5 success \n",
      "Loaded ityp-specific delocalization field values for ityp 6 success \n",
      "Loaded ityp-specific delocalization field values for ityp 7 success \n",
      "Loaded ityp-specific delocalization field values for ityp 8 success \n",
      "Loaded ityp-specific delocalization field values for ityp 9 success \n",
      "Loaded ityp-specific delocalization field values for ityp 10 success \n",
      "Loaded ityp-specific delocalization field values for ityp 11 success \n",
      "Loaded ityp-specific delocalization field values for ityp 12 success \n",
      "Loaded ityp-specific delocalization field values for ityp 13 success \n",
      "Loaded ityp-specific delocalization field values for ityp 14 success \n",
      "Loaded ityp-specific delocalization field values for ityp 15 success \n",
      "Loaded ityp-specific delocalization field values for ityp 16 success \n",
      "Loaded ityp-specific delocalization field values for ityp 17 success \n",
      "Loaded ityp-specific delocalization field values for ityp 18 success \n",
      "Loaded ityp-specific delocalization field values for ityp 19 success \n",
      "Loaded ityp-specific delocalization field values for ityp 20 success \n",
      "Loaded ityp-specific delocalization field values for ityp 21 success \n",
      "Loaded ityp-specific delocalization field values for ityp 22 success \n",
      "Loaded ityp-specific delocalization field values for ityp 23 success \n",
      "Loaded ityp-specific delocalization field values for ityp 24 success \n",
      "Loaded ityp-specific delocalization field values for ityp 25 success \n",
      "Rank 0 discretized the volume for 1 successfully\n",
      "Writing delocalization grid information was successful\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in a boolean array into a bitfield\n",
      "8 bits in an unsigned char\n",
      "n_in 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "Writing details about the vxlizer task executed was successful\n",
      "Computing 3D gradient of the scalar field ...\n",
      "Computing 3D gradient of the scalar field took 0.00034001099993474781513214111328125 s\n",
      "Computing gradients of the scalar field was successful\n",
      "Writing scalar field was successful\n",
      "Using edge_distance_threshold 1 nm\n",
      "About to build LinearTimeVolQuerier\n",
      "nx/ny/nz/nxy/nxyz 47, 46, 82, 2162, 177284\n",
      "origin xyz xyz -23.4335784912109375, -20.8572101593017578125, -78.08065032958984375\n",
      "\n",
      "origin offset xyz 0, 0, 0\n",
      "\n",
      "aabb xmi/xmx -23.4335784912109375, 23.5664215087890625\n",
      "ymi/ymx -20.8572101593017578125, 25.1427898406982421875\n",
      "zmi/zmx -78.08065032958984375, 3.91934967041015625\n",
      "xsz/ysz/zsz 47;46;82\n",
      "\n",
      "SQRRmax 0\n",
      "\n",
      "LinearTimeVolQuerier constructor\n",
      "nx/ny/nz/nxy/nxyz 48, 47, 83, 2256, 187248\n",
      "origin xyz xyz -23.9335784912109375, -21.3572101593017578125, -78.58065032958984375\n",
      "\n",
      "origin offset xyz 0, 0, 0\n",
      "\n",
      "aabb xmi/xmx -23.9335784912109375, 24.0664215087890625\n",
      "ymi/ymx -21.3572101593017578125, 25.6427898406982421875\n",
      "zmi/zmx -78.58065032958984375, 4.41934967041015625\n",
      "xsz/ysz/zsz 48;47;83\n",
      "\n",
      "SQRRmax 0\n",
      "\n",
      "Rank 0 created LinearTimeVolQuerier took 0.029032336999989638570696115493774 seconds\n",
      "Rank 0 processes iso-surfacing task ...\n",
      "Iso-surfacing tasklist\n",
      "taskid 1\n",
      "gridid 1\n",
      "dlzid 1\n",
      "isrfid 1\n",
      "deloc_method resolve_element\n",
      "nuclide_hash_whitelist\n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "charge_state_whitelist\n",
      "\n",
      "Ions taken into account\n",
      "itypes_whitelist\n",
      "elemtypes_whitelist\n",
      "delocalization truncated anisotropic 3D Gaussian kernel, decomposing molecular ions\n",
      "kernel halfsize a 2\n",
      "kernel sigma 1\n",
      "normalization based on composition\n",
      "edge handling letting MC place triangles also to the edge of the dataset\n",
      "edge threshold 1 nm\n",
      "resu 1 nm\n",
      "isoval 0.00999999977648258209228515625\n",
      "store isosurface scalar field yes\n",
      "store isosurface triangle soup yes\n",
      "store isosurface objects yes\n",
      "store objects geometry yes\n",
      "store objects properties yes\n",
      "store objects optimal bounding box yes\n",
      "store objects which ions included yes\n",
      "store proxies geometry no\n",
      "store proxies properties no\n",
      "store proxies optimal bounding box no\n",
      "store proxies which ions included no\n",
      "\n",
      "Rank 0 vxlizer handing over a copy of the pre-computed scalar field 0\n",
      "Rank 0 isosurfacer received the field 177284\n",
      "Marching Cubes took 0.0035863539999354543397203087806702 seconds\n",
      "Marching cubes reporting for 22916 unique triangle vertices and 45196 unique non-degenerate triangle facets and 45196 MC-computed and vertex-averaged triangle facet normals\n",
      "Rank 0 building the iso-surface for isovalue 0.00999999977648258209228515625 was successful\n",
      "TrianglesTotal 45196\n",
      "TrianglesWithGuidingVoxel 44612\n",
      "TrianglesWithLargeEnoughGradient 16242\n",
      "TrianglesWithLargeEnoughCrossProduct 15967\n",
      "Triangles above minimum gradient threshold 0.35936808567129835401132709193917\n",
      "Triangles above minimum quality threshold 0.35328347641384194588454192853533\n",
      "Rank 0 computing guided directed normal vectors for iso-surface triangles for isovalue 0.00999999977648258209228515625 was successful !\n",
      "Starting triangle facet circulator to approximate facet normals based on neighboring normals...\n",
      "triangleSoupClustering::build_triangles_rtree thread 0 rtree built\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "WARNING::There were triangle facets for which no guiding voxel was found.\n",
      "WARNING::A consequence of this is that the normals for these triangles cannot safely be computed right now\n",
      "WARNING::as it requires a propagation of normal information from neighboring triangles.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "TrianglesNearestNeighborProcessed 29229\n",
      "TrianglesNearestNeighborRecoverable 20368\n",
      "approximate_unclear_triangle_normals took 0.064102653999952963204123079776764 seconds\n",
      "Rank 0 approximating guided directed normal vectors for iso-surface triangles for isovalue 0.00999999977648258209228515625 was successful !\n",
      "Performing a water-tightness check for the entire iso-surface complex\n",
      "Watertight model: yes, volume is 18543.751651282756938599050045013 nm^3, checking watertightness took 0.082147661000135485664941370487213 seconds\n",
      "Double 18543.751651282756938599050045013 Int 0\n",
      "Rank 0 writing triangle soup for isovalue 0.00999999977648258209228515625 was successful\n",
      "triangleSoupClustering::build_triangles_rtree thread 0 rtree built, took 0.027800353999964499962516129016876 seconds\n",
      "triangleSoupClustering::build_triangle_rtree was successful\n",
      "A total of 236 connected regions were found\n",
      "Rank 0 identifying connected regions with tri_eps 0.001000000047497451305389404296875 was successful\n",
      "Rank 0 writing object IDs for tri_eps 0.001000000047497451305389404296875 for isovalue 0.00999999977648258209228515625 was successful\n",
      "Rank 0 identifying closed polyhedra for isovalue 0.00999999977648258209228515625 was successful\n",
      "Written objects properties successfully\n",
      "Rank 0 writing object properties for isovalue 0.00999999977648258209228515625 was successful\n",
      "Calculating which ions are inside which object\n",
      "We detected eventual truncation of object by the edge of the dataset via evaluating the closest ion to the edge\n",
      "The threshold distance used is 1 nm\n",
      "Vdiscretized about the reconstructed volume 177284 nm^3\n",
      "Ion inclusion tests took 0.20659532299987404257990419864655 seconds\n",
      "Sorting ion_evap arrays for convenience took 0.0055938149998837616294622421264648 seconds\n",
      "Rank 0 identified which ions are in which closed polyhedron\n",
      "Rank 0 writing ions inside polyhedra for isovalue 0.00999999977648258209228515625 was successful\n",
      "Rank 0 writing object geometries for isovalue 0.00999999977648258209228515625 was successful\n",
      "Rank 0 processes iso-surfacing task ...\n",
      "Iso-surfacing tasklist\n",
      "taskid 1\n",
      "gridid 1\n",
      "dlzid 1\n",
      "isrfid 2\n",
      "deloc_method resolve_element\n",
      "nuclide_hash_whitelist\n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "charge_state_whitelist\n",
      "\n",
      "Ions taken into account\n",
      "itypes_whitelist\n",
      "elemtypes_whitelist\n",
      "delocalization truncated anisotropic 3D Gaussian kernel, decomposing molecular ions\n",
      "kernel halfsize a 2\n",
      "kernel sigma 1\n",
      "normalization based on composition\n",
      "edge handling letting MC place triangles also to the edge of the dataset\n",
      "edge threshold 1 nm\n",
      "resu 1 nm\n",
      "isoval 0.0199999995529651641845703125\n",
      "store isosurface scalar field yes\n",
      "store isosurface triangle soup yes\n",
      "store isosurface objects yes\n",
      "store objects geometry yes\n",
      "store objects properties yes\n",
      "store objects optimal bounding box yes\n",
      "store objects which ions included yes\n",
      "store proxies geometry no\n",
      "store proxies properties no\n",
      "store proxies optimal bounding box no\n",
      "store proxies which ions included no\n",
      "\n",
      "Rank 0 vxlizer handing over a copy of the pre-computed scalar field 0\n",
      "Rank 0 isosurfacer received the field 177284\n",
      "Marching Cubes took 0.0024060590001226955791935324668884 seconds\n",
      "Marching cubes reporting for 9343 unique triangle vertices and 18002 unique non-degenerate triangle facets and 18002 MC-computed and vertex-averaged triangle facet normals\n",
      "Rank 0 building the iso-surface for isovalue 0.0199999995529651641845703125 was successful\n",
      "TrianglesTotal 18002\n",
      "TrianglesWithGuidingVoxel 17418\n",
      "TrianglesWithLargeEnoughGradient 13963\n",
      "TrianglesWithLargeEnoughCrossProduct 13735\n",
      "Triangles above minimum gradient threshold 0.7756360404399511576656323086354\n",
      "Triangles above minimum quality threshold 0.76297078102433057988918108094367\n",
      "Rank 0 computing guided directed normal vectors for iso-surface triangles for isovalue 0.0199999995529651641845703125 was successful !\n",
      "Starting triangle facet circulator to approximate facet normals based on neighboring normals...\n",
      "triangleSoupClustering::build_triangles_rtree thread 0 rtree built\n",
      "TrianglesNearestNeighborProcessed 4267\n",
      "TrianglesNearestNeighborRecoverable 3392\n",
      "approximate_unclear_triangle_normals took 0.014407424999944851151667535305023 seconds\n",
      "Rank 0 approximating guided directed normal vectors for iso-surface triangles for isovalue 0.0199999995529651641845703125 was successful !\n",
      "Performing a water-tightness check for the entire iso-surface complex\n",
      "Watertight model: yes, volume is 12456.234507529539769166149199009 nm^3, checking watertightness took 0.026385720999996919999830424785614 seconds\n",
      "Double 12456.234507529539769166149199009 Int 0\n",
      "Rank 0 writing triangle soup for isovalue 0.0199999995529651641845703125 was successful\n",
      "triangleSoupClustering::build_triangles_rtree thread 0 rtree built, took 0.010063281999919126974418759346008 seconds\n",
      "triangleSoupClustering::build_triangle_rtree was successful\n",
      "A total of 176 connected regions were found\n",
      "Rank 0 identifying connected regions with tri_eps 0.001000000047497451305389404296875 was successful\n",
      "Rank 0 writing object IDs for tri_eps 0.001000000047497451305389404296875 for isovalue 0.0199999995529651641845703125 was successful\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "WARNING::There were triangle facets for which no guiding voxel was found.\n",
      "WARNING::A consequence of this is that the normals for these triangles cannot safely be computed right now\n",
      "WARNING::as it requires a propagation of normal information from neighboring triangles.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Rank 0 identifying closed polyhedra for isovalue 0.0199999995529651641845703125 was successful\n",
      "Written objects properties successfully\n",
      "Rank 0 writing object properties for isovalue 0.0199999995529651641845703125 was successful\n",
      "Calculating which ions are inside which object\n",
      "We detected eventual truncation of object by the edge of the dataset via evaluating the closest ion to the edge\n",
      "The threshold distance used is 1 nm\n",
      "Vdiscretized about the reconstructed volume 177284 nm^3\n",
      "Ion inclusion tests took 0.051334489999817378702573478221893 seconds\n",
      "Sorting ion_evap arrays for convenience took 0.0038851580000027752248570322990417 seconds\n",
      "Rank 0 identified which ions are in which closed polyhedron\n",
      "Rank 0 writing ions inside polyhedra for isovalue 0.0199999995529651641845703125 was successful\n",
      "Rank 0 writing object geometries for isovalue 0.0199999995529651641845703125 was successful\n",
      "Rank 0 processes iso-surfacing task ...\n",
      "Iso-surfacing tasklist\n",
      "taskid 1\n",
      "gridid 1\n",
      "dlzid 1\n",
      "isrfid 3\n",
      "deloc_method resolve_element\n",
      "nuclide_hash_whitelist\n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "charge_state_whitelist\n",
      "\n",
      "Ions taken into account\n",
      "itypes_whitelist\n",
      "elemtypes_whitelist\n",
      "delocalization truncated anisotropic 3D Gaussian kernel, decomposing molecular ions\n",
      "kernel halfsize a 2\n",
      "kernel sigma 1\n",
      "normalization based on composition\n",
      "edge handling letting MC place triangles also to the edge of the dataset\n",
      "edge threshold 1 nm\n",
      "resu 1 nm\n",
      "isoval 0.02999999932944774627685546875\n",
      "store isosurface scalar field yes\n",
      "store isosurface triangle soup yes\n",
      "store isosurface objects yes\n",
      "store objects geometry yes\n",
      "store objects properties yes\n",
      "store objects optimal bounding box yes\n",
      "store objects which ions included yes\n",
      "store proxies geometry no\n",
      "store proxies properties no\n",
      "store proxies optimal bounding box no\n",
      "store proxies which ions included no\n",
      "\n",
      "Rank 0 vxlizer handing over a copy of the pre-computed scalar field 0\n",
      "Rank 0 isosurfacer received the field 177284\n",
      "Marching Cubes took 0.0024376170001687569310888648033142 seconds\n",
      "Marching cubes reporting for 5965 unique triangle vertices and 11514 unique non-degenerate triangle facets and 11514 MC-computed and vertex-averaged triangle facet normals\n",
      "Rank 0 building the iso-surface for isovalue 0.02999999932944774627685546875 was successful\n",
      "TrianglesTotal 11514\n",
      "TrianglesWithGuidingVoxel 10930\n",
      "TrianglesWithLargeEnoughGradient 10364\n",
      "TrianglesWithLargeEnoughCrossProduct 10267\n",
      "Triangles above minimum gradient threshold 0.90012159110647904647350969753461\n",
      "Triangles above minimum quality threshold 0.89169706444328644678876116813626\n",
      "Rank 0 computing guided directed normal vectors for iso-surface triangles for isovalue 0.02999999932944774627685546875 was successful !\n",
      "Starting triangle facet circulator to approximate facet normals based on neighboring normals...\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "WARNING::There were triangle facets for which no guiding voxel was found.\n",
      "WARNING::A consequence of this is that the normals for these triangles cannot safely be computed right now\n",
      "WARNING::as it requires a propagation of normal information from neighboring triangles.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "triangleSoupClustering::build_triangles_rtree thread 0 rtree built\n",
      "Processing 0\n",
      "TrianglesNearestNeighborProcessed 1247\n",
      "TrianglesNearestNeighborRecoverable 1138\n",
      "approximate_unclear_triangle_normals took 0.0073669280000103753991425037384033 seconds\n",
      "Rank 0 approximating guided directed normal vectors for iso-surface triangles for isovalue 0.02999999932944774627685546875 was successful !\n",
      "Performing a water-tightness check for the entire iso-surface complex\n",
      "Watertight model: yes, volume is 11369.494148051760930684395134449 nm^3, checking watertightness took 0.016927896999959557433612644672394 seconds\n",
      "Double 11369.494148051760930684395134449 Int 0\n",
      "Rank 0 writing triangle soup for isovalue 0.02999999932944774627685546875 was successful\n",
      "triangleSoupClustering::build_triangles_rtree thread 0 rtree built, took 0.0061853719998907763510942459106445 seconds\n",
      "triangleSoupClustering::build_triangle_rtree was successful\n",
      "A total of 106 connected regions were found\n",
      "Rank 0 identifying connected regions with tri_eps 0.001000000047497451305389404296875 was successful\n",
      "Rank 0 writing object IDs for tri_eps 0.001000000047497451305389404296875 for isovalue 0.02999999932944774627685546875 was successful\n",
      "Rank 0 identifying closed polyhedra for isovalue 0.02999999932944774627685546875 was successful\n",
      "Written objects properties successfully\n",
      "Rank 0 writing object properties for isovalue 0.02999999932944774627685546875 was successful\n",
      "Calculating which ions are inside which object\n",
      "We detected eventual truncation of object by the edge of the dataset via evaluating the closest ion to the edge\n",
      "The threshold distance used is 1 nm\n",
      "Vdiscretized about the reconstructed volume 177284 nm^3\n",
      "Ion inclusion tests took 0.039117326999985380098223686218262 seconds\n",
      "Sorting ion_evap arrays for convenience took 0.0037266270001055090688169002532959 seconds\n",
      "Rank 0 identified which ions are in which closed polyhedron\n",
      "Rank 0 writing ions inside polyhedra for isovalue 0.02999999932944774627685546875 was successful\n",
      "Rank 0 writing object geometries for isovalue 0.02999999932944774627685546875 was successful\n",
      "Rank 0 processes iso-surfacing task ...\n",
      "Iso-surfacing tasklist\n",
      "taskid 1\n",
      "gridid 1\n",
      "dlzid 1\n",
      "isrfid 4\n",
      "deloc_method resolve_element\n",
      "nuclide_hash_whitelist\n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "charge_state_whitelist\n",
      "\n",
      "Ions taken into account\n",
      "itypes_whitelist\n",
      "elemtypes_whitelist\n",
      "delocalization truncated anisotropic 3D Gaussian kernel, decomposing molecular ions\n",
      "kernel halfsize a 2\n",
      "kernel sigma 1\n",
      "normalization based on composition\n",
      "edge handling letting MC place triangles also to the edge of the dataset\n",
      "edge threshold 1 nm\n",
      "resu 1 nm\n",
      "isoval 0.039999999105930328369140625\n",
      "store isosurface scalar field yes\n",
      "store isosurface triangle soup yes\n",
      "store isosurface objects yes\n",
      "store objects geometry yes\n",
      "store objects properties yes\n",
      "store objects optimal bounding box yes\n",
      "store objects which ions included yes\n",
      "store proxies geometry no\n",
      "store proxies properties no\n",
      "store proxies optimal bounding box no\n",
      "store proxies which ions included no\n",
      "\n",
      "Rank 0 vxlizer handing over a copy of the pre-computed scalar field 0\n",
      "Rank 0 isosurfacer received the field 177284\n",
      "Marching Cubes took 0.0022549970001364272320643067359924 seconds\n",
      "Marching cubes reporting for 5025 unique triangle vertices and 9762 unique non-degenerate triangle facets and 9762 MC-computed and vertex-averaged triangle facet normals\n",
      "Rank 0 building the iso-surface for isovalue 0.039999999105930328369140625 was successful\n",
      "TrianglesTotal 9762\n",
      "TrianglesWithGuidingVoxel 9178\n",
      "TrianglesWithLargeEnoughGradient 8952\n",
      "TrianglesWithLargeEnoughCrossProduct 8856\n",
      "Triangles above minimum gradient threshold 0.91702519975414875652575119602261\n",
      "Triangles above minimum quality threshold 0.90719114935464040261337004267261\n",
      "Rank 0 computing guided directed normal vectors for iso-surface triangles for isovalue 0.039999999105930328369140625 was successful !\n",
      "Starting triangle facet circulator to approximate facet normals based on neighboring normals...\n",
      "triangleSoupClustering::build_triangles_rtree thread 0 rtree built\n",
      "Processing 0\n",
      "TrianglesNearestNeighborProcessed 906\n",
      "TrianglesNearestNeighborRecoverable 857\n",
      "approximate_unclear_triangle_normals took 0.0061302560000058292644098401069641 seconds\n",
      "Rank 0 approximating guided directed normal vectors for iso-surface triangles for isovalue 0.039999999105930328369140625 was successful !\n",
      "Performing a water-tightness check for the entire iso-surface complex\n",
      "Watertight model: yes, volume is 10991.014434599304877337999641895 nm^3, checking watertightness took 0.014449442000113776884973049163818 seconds\n",
      "Double 10991.014434599304877337999641895 Int 0\n",
      "Rank 0 writing triangle soup for isovalue 0.039999999105930328369140625 was successful\n",
      "triangleSoupClustering::build_triangles_rtree thread 0 rtree built, took 0.005196366000063790124841034412384 seconds\n",
      "triangleSoupClustering::build_triangle_rtree was successful\n",
      "A total of 76 connected regions were found\n",
      "Rank 0 identifying connected regions with tri_eps 0.001000000047497451305389404296875 was successful\n",
      "Rank 0 writing object IDs for tri_eps 0.001000000047497451305389404296875 for isovalue 0.039999999105930328369140625 was successful\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "WARNING::There were triangle facets for which no guiding voxel was found.\n",
      "WARNING::A consequence of this is that the normals for these triangles cannot safely be computed right now\n",
      "WARNING::as it requires a propagation of normal information from neighboring triangles.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Rank 0 identifying closed polyhedra for isovalue 0.039999999105930328369140625 was successful\n",
      "Written objects properties successfully\n",
      "Rank 0 writing object properties for isovalue 0.039999999105930328369140625 was successful\n",
      "Calculating which ions are inside which object\n",
      "We detected eventual truncation of object by the edge of the dataset via evaluating the closest ion to the edge\n",
      "The threshold distance used is 1 nm\n",
      "Vdiscretized about the reconstructed volume 177284 nm^3\n",
      "Ion inclusion tests took 0.037443647999907625489868223667145 seconds\n",
      "Sorting ion_evap arrays for convenience took 0.0036320620001788483932614326477051 seconds\n",
      "Rank 0 identified which ions are in which closed polyhedron\n",
      "Rank 0 writing ions inside polyhedra for isovalue 0.039999999105930328369140625 was successful\n",
      "Rank 0 writing object geometries for isovalue 0.039999999105930328369140625 was successful\n",
      "Rank 0 processes iso-surfacing task ...\n",
      "Iso-surfacing tasklist\n",
      "taskid 1\n",
      "gridid 1\n",
      "dlzid 1\n",
      "isrfid 5\n",
      "deloc_method resolve_element\n",
      "nuclide_hash_whitelist\n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "charge_state_whitelist\n",
      "\n",
      "Ions taken into account\n",
      "itypes_whitelist\n",
      "elemtypes_whitelist\n",
      "delocalization truncated anisotropic 3D Gaussian kernel, decomposing molecular ions\n",
      "kernel halfsize a 2\n",
      "kernel sigma 1\n",
      "normalization based on composition\n",
      "edge handling letting MC place triangles also to the edge of the dataset\n",
      "edge threshold 1 nm\n",
      "resu 1 nm\n",
      "isoval 0.0500000007450580596923828125\n",
      "store isosurface scalar field yes\n",
      "store isosurface triangle soup yes\n",
      "store isosurface objects yes\n",
      "store objects geometry yes\n",
      "store objects properties yes\n",
      "store objects optimal bounding box yes\n",
      "store objects which ions included yes\n",
      "store proxies geometry no\n",
      "store proxies properties no\n",
      "store proxies optimal bounding box no\n",
      "store proxies which ions included no\n",
      "\n",
      "Rank 0 vxlizer handing over a copy of the pre-computed scalar field 0\n",
      "Rank 0 isosurfacer received the field 177284\n",
      "Marching Cubes took 0.0021761110001534689217805862426758 seconds\n",
      "Marching cubes reporting for 4583 unique triangle vertices and 8938 unique non-degenerate triangle facets and 8938 MC-computed and vertex-averaged triangle facet normals\n",
      "Rank 0 building the iso-surface for isovalue 0.0500000007450580596923828125 was successful\n",
      "TrianglesTotal 8938\n",
      "TrianglesWithGuidingVoxel 8355\n",
      "TrianglesWithLargeEnoughGradient 8159\n",
      "TrianglesWithLargeEnoughCrossProduct 8084\n",
      "Triangles above minimum gradient threshold 0.9128440366972476738283148733899\n",
      "Triangles above minimum quality threshold 0.90445289773998660542986272048438\n",
      "Rank 0 computing guided directed normal vectors for iso-surface triangles for isovalue 0.0500000007450580596923828125 was successful !\n",
      "Starting triangle facet circulator to approximate facet normals based on neighboring normals...\n",
      "triangleSoupClustering::build_triangles_rtree thread 0 rtree built\n",
      "Processing 0\n",
      "TrianglesNearestNeighborProcessed 854\n",
      "TrianglesNearestNeighborRecoverable 845\n",
      "approximate_unclear_triangle_normals took 0.0055984050000006391201168298721313 seconds\n",
      "Rank 0 approximating guided directed normal vectors for iso-surface triangles for isovalue 0.0500000007450580596923828125 was successful !\n",
      "Performing a water-tightness check for the entire iso-surface complex\n",
      "Watertight model: yes, volume is 10751.658566226928087417036294937 nm^3, checking watertightness took 0.01322138899990932259242981672287 seconds\n",
      "Double 10751.658566226928087417036294937 Int 0\n",
      "Rank 0 writing triangle soup for isovalue 0.0500000007450580596923828125 was successful\n",
      "triangleSoupClustering::build_triangles_rtree thread 0 rtree built, took 0.0046861839998655341332778334617615 seconds\n",
      "triangleSoupClustering::build_triangle_rtree was successful\n",
      "A total of 60 connected regions were found\n",
      "Rank 0 identifying connected regions with tri_eps 0.001000000047497451305389404296875 was successful\n",
      "Rank 0 writing object IDs for tri_eps 0.001000000047497451305389404296875 for isovalue 0.0500000007450580596923828125 was successful\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "WARNING::There were triangle facets for which no guiding voxel was found.\n",
      "WARNING::A consequence of this is that the normals for these triangles cannot safely be computed right now\n",
      "WARNING::as it requires a propagation of normal information from neighboring triangles.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Rank 0 identifying closed polyhedra for isovalue 0.0500000007450580596923828125 was successful\n",
      "Written objects properties successfully\n",
      "Rank 0 writing object properties for isovalue 0.0500000007450580596923828125 was successful\n",
      "Calculating which ions are inside which object\n",
      "We detected eventual truncation of object by the edge of the dataset via evaluating the closest ion to the edge\n",
      "The threshold distance used is 1 nm\n",
      "Vdiscretized about the reconstructed volume 177284 nm^3\n",
      "Ion inclusion tests took 0.0371054170000206795521080493927 seconds\n",
      "Sorting ion_evap arrays for convenience took 0.0036205930000505759380757808685303 seconds\n",
      "Rank 0 identified which ions are in which closed polyhedron\n",
      "Rank 0 writing ions inside polyhedra for isovalue 0.0500000007450580596923828125 was successful\n",
      "Rank 0 writing object geometries for isovalue 0.0500000007450580596923828125 was successful\n",
      "characterize_local_chemistry took on rank 0 took 11.4206338989999949262710288167\n",
      "Rank 0 left MPI_COMM_WORLD deconstructed\n",
      "paraprobe-nanochem success\n",
      "Computing SHA256 hash for file named PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "Computing SHA256 hash for file named PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "Writing configuration file ...\n",
      "PARAPROBE.Spatstat.Config.SimID.1.nxs was written successfully\n",
      "paraprobe-spatstat\n",
      "A tool of the paraprobe-toolbox supporting FAIR materials science research\n",
      "Supporting the community with strong-scaling and open tools for robust and automated uncertainty quantification...\n",
      "\n",
      "The compiled code of this tool uses the source code with the following GitSha:\n",
      "v0.4\n",
      "\"v0.5.1\"\n",
      "Preprocessor run\n",
      "Aug 26 2024\n",
      "23:47:39\n",
      "Paraprobe can be cited via the following papers...\n",
      "Collecting 5 publications for the tool to cite:\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and A. Breen and E. A. J\"agle and B. Gault\n",
      "On Strong Scaling Open Source Tools for Mining Atom Probe Tomography Data\n",
      "Microscopy and Microanalysis, 2019, Volume 25, Supplement S2, pp298-299\n",
      "https://doi.org/10.1017/S1431927619002228\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and P. Bajaj and H. Zhao and M. H. C\"{c}elik E. A. J\"agle and B. Gault\n",
      "On strong-scaling and open-source tools for analyzing atom probe tomography data\n",
      "npj Computational Materials, 2021, Volume 7, ppArticle number 21\n",
      "https://doi.org/10.1038/s41524-020-00486-1\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and A. J. London  and J. Wang and D. K. Schreiber and F. Mendez-Martin and I. Ghamarian and H. Bilal and A. V.Ceguerra\n",
      "Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy\n",
      "Microscopy and Microanalysis, 2021, pp1-16\n",
      "https://doi.org/10.1017/S1431927621012241\n",
      "\n",
      "\n",
      "Article\n",
      "M. K\"uhbach and M. Kasemer and A. Breen and B. Gault\n",
      "Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation\n",
      "Journal of Applied Crystallography, 2021, Volume 54, pp1490-1508\n",
      "https://doi.org/10.1107/S1600576721008578\n",
      "\n",
      "\n",
      "Preprint\n",
      "M. K\"uhbach and V. V. Rielli and S. Primig and A. Saxena and B. Jenkins and D. Mayweg and A. Reichmann and S. Kardos and L. Romaner and S. Brockhauser\n",
      "CGM paper\n",
      "arXiv, 2022\n",
      "https://arxiv.org/abs/2205.13510\n",
      "\n",
      "\n",
      "ConfigSpatstat::\n",
      "Reading configuration from PARAPROBE.Spatstat.Config.SimID.1.nxs\n",
      "Reading configuration for task 0\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs__\n",
      "InputfileDataset /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Transcoder.Results.SimID.1.nxs\n",
      "ReconstructionDatasetName /entry1/atom_probe/reconstruction/reconstructed_positions\n",
      "MassToChargeDatasetName /entry1/atom_probe/mass_to_charge_conversion/mass_to_charge\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs__\n",
      "InputfileIonTypes /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs\n",
      "IonTypesGroupName /entry1/iontypes\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs__\n",
      "InputfileIonToEdgeDistances /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "IonToEdgeDistancesDatasetName /entry1/point_to_triangle/distance\n",
      "FarFromDedge threshold 0.16\n",
      "cwd: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt__\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "abs_path: __/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs__\n",
      "InputfileIonToFeatureDistances /home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Distancer.Results.SimID.1.nxs\n",
      "IonToFeatureDistancesDatasetName /entry1/point_to_triangle/distance\n",
      "FeatureDistance threshold 0.678\n",
      "LinearSubSamplingRange\n",
      "[ 0, 1, 4294967295 ]\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "MatchFilter\n",
      "match_filter is switched off\n",
      "candidates\n",
      "\n",
      "nth 1\n",
      "ion_query_type_source resolve_all\n",
      "ion_query_type_target resolve_all\n",
      "randomized 1\n",
      "Spatial statistics task\n",
      "taskid 0\n",
      "using the entire dataset\n",
      "src_qtyp all\n",
      "trg_qtyp all\n",
      "source ions \n",
      "target ions \n",
      "using randomized iontypes\n",
      "k-th nearest neighbor task\n",
      "kth 1\n",
      "rmin 0\n",
      "rincr 0.01\n",
      "rmax 2\n",
      "far_from_dedge 0.16\n",
      "close_to_dfeat 0.678\n",
      "store pdf and cdf yes\n",
      "store descriptor yes\n",
      "\n",
      "PRNGType MT19937\n",
      "PRNGWarmup 700000\n",
      "PRNGWorldSeed -12345678\n",
      "Configuration from file PARAPROBE.Spatstat.Config.SimID.1.nxs was accepted\n",
      "This analysis has SimulationID SimID.1\n",
      "Results of this analysis are written to PARAPROBE.Spatstat.Results.SimID.1.nxs\n",
      "\n",
      "Rank 0 initialized, we are now MPI_COMM_WORLD parallel using MPI_THREAD_FUNNELED\n",
      "Adding iontype ...\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Adding iontype ...\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "subgrpnm /entry1/iontypes/ion26 does not exists !\n",
      "Reporting the rangeTable\n",
      "0\n",
      "id 0\n",
      "charge neutral\n",
      "isotope vector \n",
      "0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "1\n",
      "id 1\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "2\n",
      "id 2\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "3\n",
      "id 3\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "4\n",
      "id 4\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "5\n",
      "id 5\n",
      "charge 1+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "6\n",
      "id 6\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "7\n",
      "id 7\n",
      "charge 2+\n",
      "isotope vector \n",
      "14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "8\n",
      "id 8\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "9\n",
      "id 9\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "10\n",
      "id 10\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "11\n",
      "id 11\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "12\n",
      "id 12\n",
      "charge 1+\n",
      "isotope vector \n",
      "29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "13\n",
      "id 13\n",
      "charge 1+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "14\n",
      "id 14\n",
      "charge 2+\n",
      "isotope vector \n",
      "6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "15\n",
      "id 15\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "16\n",
      "id 16\n",
      "charge 1+\n",
      "isotope vector \n",
      "8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "17\n",
      "id 17\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "18\n",
      "id 18\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "19\n",
      "id 19\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "20\n",
      "id 20\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "21\n",
      "id 21\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "22\n",
      "id 22\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "23\n",
      "id 23\n",
      "charge 1+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "24\n",
      "id 24\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "25\n",
      "id 25\n",
      "charge 2+\n",
      "isotope vector \n",
      "24, 24, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, \n",
      "mass-to-charge ranges.size() 1\n",
      "\n",
      "Computing the elemental decomposition of the these iontypes\n",
      "molecular ion decomposition for iontype 0\n",
      "0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 0\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 1\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 2\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 3\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 4\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 5\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 6\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 7\n",
      "14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 14\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 8\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 9\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 10\n",
      "24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 11\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 12\n",
      "29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 29\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 13\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 14\n",
      "6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 6\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 15\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 16\n",
      "8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 17\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 18\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 19\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 20\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 21\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 22\n",
      "24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 23\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 24\n",
      "24 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 2\n",
      "nprotons 24\t\t multiplicity 1\n",
      "molecular ion decomposition for iontype 25\n",
      "24 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n",
      "element multiplier with multiplicity > 0\n",
      "nprotons 8\t\t multiplicity 1\n",
      "nprotons 24\t\t multiplicity 2\n",
      "/home/kaiobach/Research/hu_hu_hu/sprint26/iuc09_dfg_demo/pyiron_apt/PARAPROBE.Ranger.Results.SimID.1.nxs read /entry1/iontypes successfully\n",
      "Rank 0 loaded rng.nuclides.isotopes.size() 26 iontypes\n",
      "Rank MASTER all relevant input was loaded successfully\n",
      "Rank MASTER all ion to primitive distances were loaded successfully\n",
      "Rank MASTER all ion-to-edge distances were loaded successfully\n",
      "Loading ion-to-feature distances...\n",
      "Rank MASTER all ion-to-feature distances were loaded successfully\n",
      "Relevant input has the following total counts for the following ion types\n",
      "Total ion count 945211\n",
      "0\t\t68201\n",
      "1\t\t684972\n",
      "2\t\t5799\n",
      "3\t\t430\n",
      "4\t\t22528\n",
      "5\t\t8784\n",
      "6\t\t37918\n",
      "7\t\t25075\n",
      "8\t\t148\n",
      "9\t\t459\n",
      "10\t\t170\n",
      "11\t\t231\n",
      "12\t\t452\n",
      "13\t\t427\n",
      "14\t\t279\n",
      "15\t\t854\n",
      "16\t\t501\n",
      "17\t\t872\n",
      "18\t\t231\n",
      "19\t\t185\n",
      "20\t\t77\n",
      "21\t\t176\n",
      "22\t\t140\n",
      "23\t\t383\n",
      "24\t\t259\n",
      "25\t\t85660\n",
      "Filter state accepted 945211 omitted 0 total ion fraction accepted 1\n",
      "Multithreaded cropping of the reconstructed volume to the analysis window took 0.00173109\n",
      "Multithreaded analysis of ion roles returned a total of 945211 ions relevant for task 0\n",
      "Multithreaded filtering and identifying role of ions for task 0 took 0.00668589\n",
      "kdTree was verified, it turned out that every point was assigned to a node !\n",
      "kauri.domain\n",
      "xmi/xmx -20.4336, 19.7064\n",
      "ymi/ymx -17.8572, 21.283\n",
      "zmi/zmx -75.0807, -0.0200342\n",
      "xsz/ysz/zsz 0;0;0\n",
      "\n",
      "kauri.points.size()\n",
      "945211\n",
      "kauri.nodes.size()\n",
      "8191\n",
      "Sequential building the kdtree of relevant ions for task 0 took 0.0913232\n",
      "SQR(myknn.hist1d.max) 4nm^2\n",
      "Writing results for task 0 took 0.122628\n",
      "sizeof(unsigned char) 1\n",
      "Packing boolean states stored in a boolean array into a bitfield\n",
      "8 bits in an unsigned char\n",
      "n_in 945211\n",
      "byte_length 118152\n",
      "out.size() 118152\n",
      "Multithreaded computing of spatial statistics for task 0 took 0.131333\n",
      "execute_spatial_statistics_workpackage took 0.232019\n",
      "characterize_spatial_statistics on rank 0 took 0.288553\n",
      "Rank 0 left MPI_COMM_WORLD deconstructed\n",
      "paraprobe-spatstat success\n",
      "len(self.isovalue) 5\n",
      "len(self.objects_vol_far) 5\n",
      "len(self.objects_vol_close) 5\n",
      "len(self.objects_vol_all) 5\n",
      "len(self.objects_n_far) 5\n",
      "len(self.objects_n_close) 5\n",
      "len(self.objects_n_all) 5\n",
      "PARAPROBE.Nanochem.Results.SimID.1.nxs.EntryId.1.DelocTaskId.1.VolOverIsoComposition.png saved to disk.\n",
      "PARAPROBE.Nanochem.Results.SimID.1.nxs.EntryId.1.DelocTaskId.1.NumberOverIsoComposition.png saved to disk.\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "{'ranger_reporter__ranger_report': None,\n",
       " 'tessellator_reporter__tessellator_report': <IPython.core.display.Image object>,\n",
       " 'selector_reporter__selector_report': None,\n",
       " 'spatstat__spatstat_results': 'PARAPROBE.Spatstat.Results.SimID.1.nxs',\n",
       " 'nanochem_report__nanochem_VolOverIsoComposition': <IPython.core.display.Image object>,\n",
       " 'nanochem_report__nanochem_NumberOverIsoComposition': <IPython.core.display.Image object>}"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "wf.run()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "6cd68374-dea7-420f-af8b-f4eb79224de9",
   "metadata": {},
   "source": [
    "<font style=\"font-family:roboto;color:#455e6c;font-size:18px;text-align:justify\"></font>\n",
    "With the here made specific and exemplar configuration we have explored numerically the Chromium iso-composition surfaces.<br>\n",
    "These can be used to identify objects that are locally enriched in Chromium,<br>\n",
    "like the coated surface of the specimen holder that is analyzed in this example."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "521c1a52-91da-48b8-aeb8-5bdbae731fee",
   "metadata": {},
   "outputs": [
    {
     "data": {
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      "text/plain": [
       "<IPython.core.display.Image object>"
      ]
     },
     "execution_count": 5,
     "metadata": {
      "image/png": {
       "height": 500,
       "width": 500
      }
     },
     "output_type": "execute_result"
    }
   ],
   "source": [
    "wf.outputs.nanochem_report__nanochem_NumberOverIsoComposition.value"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "cea7b61d-552d-409e-b2d1-c8694945ea89",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3 (ipykernel)",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.12.8"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}