From c0fb156d27120e48824121e1dd8a0e164759a8ae Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" <41898282+github-actions[bot]@users.noreply.github.com> Date: Mon, 6 Nov 2023 05:24:25 +0000 Subject: [PATCH] Add changes --- _data/containers.yaml | 2710 +- _data/repos.yml | 3425 +- .../container/recipes/Singularity.template | 38 + .../recipes/nas/Singularity.TabularBenchmarks | 30 + .../recipes/nas/Singularity.nasbench_101 | 26 + .../recipes/nas/Singularity.nasbench_1shot1 | 30 + .../recipes/nas/Singularity.nasbench_201 | 24 + .../recipes/od/Singularity.ODBenchmarks | 23 + .../od/Singularity.ODKernelDensityEstimation | 23 + .../container/recipes/rl/Singularity.Cartpole | 25 + .../recipes/rl/Singularity.learnaBenchmark | 41 + .../surrogates/Singularity.ParamnetBenchmark | 24 + .../Singularity.SupportVectorMachine | 26 + .../archived/ai/DeepStream/Singularity | 43 + .../ai/DeepStream_Perf_Lab/Singularity | 79 + .../ai/Distributed_Deep_Learning/Singularity | 32 + .../archived/ai/RAPIDS/Singularity | 24 + .../archived/hpc_ai/PINN/Singularity | 17 + .../hpc_ai/ai_science_cfd/Singularity | 27 + .../hpc_ai/ai_science_climate/Singularity | 20 + assets/js/repos.js | 35706 ++++++++-------- 21 files changed, 21483 insertions(+), 20910 deletions(-) create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/Singularity.template create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/nas/Singularity.TabularBenchmarks create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/nas/Singularity.nasbench_101 create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/nas/Singularity.nasbench_1shot1 create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/nas/Singularity.nasbench_201 create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/od/Singularity.ODBenchmarks create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/od/Singularity.ODKernelDensityEstimation create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/rl/Singularity.Cartpole create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/rl/Singularity.learnaBenchmark create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/surrogates/Singularity.ParamnetBenchmark create mode 100644 _recipes/maopl/TransOpt/hpobench/container/recipes/surrogates/Singularity.SupportVectorMachine create mode 100644 _recipes/openhackathons-org/gpubootcamp/archived/ai/DeepStream/Singularity create mode 100644 _recipes/openhackathons-org/gpubootcamp/archived/ai/DeepStream_Perf_Lab/Singularity create mode 100644 _recipes/openhackathons-org/gpubootcamp/archived/ai/Distributed_Deep_Learning/Singularity create mode 100644 _recipes/openhackathons-org/gpubootcamp/archived/ai/RAPIDS/Singularity create mode 100644 _recipes/openhackathons-org/gpubootcamp/archived/hpc_ai/PINN/Singularity create mode 100644 _recipes/openhackathons-org/gpubootcamp/archived/hpc_ai/ai_science_cfd/Singularity create mode 100644 _recipes/openhackathons-org/gpubootcamp/archived/hpc_ai/ai_science_climate/Singularity diff --git a/_data/containers.yaml b/_data/containers.yaml index e0dd963c..9729b400 100644 --- a/_data/containers.yaml +++ b/_data/containers.yaml @@ -13,10 +13,10 @@ bases: name: aibasel/downward - count: 204 name: continuumio/miniconda3 +- count: 189 + name: python - count: 182 name: ghcr.io/mkandes/naked-singularity -- count: 178 - name: python - count: 129 name: tensorflow/tensorflow - count: 96 @@ -27,10 +27,10 @@ bases: name: nfcore/base - count: 65 name: neurodebian -- count: 50 - name: cokelaer/damona/conda - count: 50 name: nvcr.io/nvidia/cuda +- count: 50 + name: cokelaer/damona/conda - count: 48 name: fedora - count: 47 @@ -49,12 +49,12 @@ bases: name: godloved/secure/ubuntu-bionic - count: 29 name: bids/validator +- count: 29 + name: nvcr.io/nvidia/tensorflow - count: 28 name: continuumio/miniconda - count: 27 name: modakopt/modak -- count: 26 - name: nvcr.io/nvidia/tensorflow - count: 26 name: pytorch/pytorch - count: 25 @@ -62,35 +62,35 @@ bases: - count: 23 name: vitchyr/railrl_v12_cuda10-1_mj2-0-2-2_torch1-1-0_gym0-12-5_py3-6-5 - count: 22 - name: khanlab/tar2bids + name: pennbbl/qsiprep - count: 22 name: nipreps/fmriprep - count: 22 - name: pennbbl/qsiprep + name: khanlab/tar2bids - count: 19 name: r-base +- count: 18 + name: bensonyang88/tensorflow-rdma - count: 18 name: glotzerlab/software - count: 18 name: ezlabgva/busco -- count: 18 - name: continuumio/anaconda3 - count: 18 name: nvcr.io/nvidia/nvhpc - count: 18 - name: bensonyang88/tensorflow-rdma + name: continuumio/anaconda3 - count: 18 name: rocker/r-ver - count: 16 name: rocker/tidyverse - count: 15 - name: jtchilders/singularity_image_recipes -- count: 15 - name: khanlab/neuroglia-dwi + name: ResearchIT/spack-singularity - count: 15 name: poldracklab/mriqc - count: 15 - name: ResearchIT/spack-singularity + name: jtchilders/singularity_image_recipes +- count: 15 + name: khanlab/neuroglia-dwi - count: 14 name: shahzebmsiddiqui/default/easybuild - count: 14 @@ -99,96 +99,94 @@ bases: name: nipy/heudiconv - count: 14 name: mambaorg/micromamba -- count: 12 - name: openfluid/openfluid -- count: 12 - name: khanlab/heudiconv - count: 12 name: pawsey/openfoam -- count: 12 - name: nitishnarula/secure/ubuntu-focal - count: 12 name: conda/miniconda2 -- count: 12 - name: rocker/verse - count: 12 name: ufscar/ubuntu_ompi +- count: 12 + name: 'GodloveD/busybox ' +- count: 12 + name: openfluid/openfluid +- count: 12 + name: khanlab/heudiconv - count: 12 name: julia - count: 12 - name: 'GodloveD/busybox ' -- count: 11 - name: deeplearnphysics/larcv2 + name: nitishnarula/secure/ubuntu-focal +- count: 12 + name: rocker/verse - count: 11 name: qiime2/core - count: 11 name: khanlab/hippunfold - count: 11 name: hariszaf/pema -- count: 11 - name: perl -- count: 11 - name: trinityrnaseq/trinityrnaseq - count: 11 name: golang +- count: 11 + name: perl - count: 11 name: sequana.img +- count: 11 + name: trinityrnaseq/trinityrnaseq - count: 11 name: rockylinux +- count: 11 + name: deeplearnphysics/larcv2 - count: 10 - name: khanlab/prepdwi + name: quay.io/vgteam/vg +- count: 10 + name: provarepro/openvino - count: 10 name: images/common.simg - count: 10 name: intel/oneapi-hpckit - count: 10 - name: provarepro/openvino -- count: 10 - name: quay.io/vgteam/vg -- count: 9 - name: vitchyr/railrl-torch4cuda9 + name: khanlab/prepdwi - count: 9 - name: DeepLearnPhysics/larcv3-singularity + name: nipreps/mriqc - count: 9 name: scientificlinux/sl - count: 9 name: dcgc-bfx/dcgc-jupyter-rstudio - count: 9 - name: nipreps/mriqc + name: rust +- count: 9 + name: ros - count: 9 name: google/deepvariant - count: 9 - name: rust + name: vitchyr/railrl-torch4cuda9 - count: 9 - name: ros -- count: 8 - name: quay.io/qiime2/core + name: DeepLearnPhysics/larcv3-singularity - count: 8 name: ewels/multiqc +- count: 8 + name: quay.io/qiime2/core - count: 8 name: bids/rshrf +- count: 8 + name: drneavin/SingularityBaseImages - count: 8 name: arezaii/pf_singularity - count: 8 - name: slaclab/relion + name: dynverse/dynwrap - count: 8 - name: bioconductor/release_core2 + name: bioconductor/bioconductor_docker - count: 8 - name: dynverse/dynwrap + name: slaclab/relion - count: 8 name: rocker/geospatial - count: 8 name: kaitj/mrtpipelines -- count: 8 - name: drneavin/SingularityBaseImages - count: 8 name: tpall/singularity-r - count: 8 - name: bioconductor/bioconductor_docker -- count: 7 - name: khanlab/neuroglia-core -- count: 7 - name: jekriske/r-base + name: bioconductor/release_core2 +- count: 8 + name: nvcr.io/nvidia/deepstream - count: 7 name: mattocci/rstan - count: 7 @@ -196,133 +194,133 @@ bases: - count: 7 name: nipreps/nibabies - count: 7 - name: iarcbioinfo/mutect-nf + name: cpllab/language-models +- count: 7 + name: nickjer/singularity-rstudio +- count: 7 + name: thomasrobinson/centos7-netcdff - count: 7 name: continuumio/miniconda2 - count: 7 - name: cpllab/language-models + name: iarcbioinfo/mutect-nf - count: 7 name: singularityhub/ubuntu - count: 7 - name: archlinux + name: pranithavangala/singularity - count: 7 - name: node + name: khanlab/neuroglia-core - count: 7 - name: bioconductor/bioconductor_full + name: nickjer/singularity-r - count: 7 - name: nickjer/singularity-rstudio + name: archlinux - count: 7 - name: nickjer/singularity-r + name: node - count: 7 name: bids/example - count: 7 - name: thomasrobinson/centos7-netcdff + name: jekriske/r-base - count: 7 - name: pranithavangala/singularity -- count: 6 - name: khanlab/gradcorrect + name: bioconductor/bioconductor_full - count: 6 - name: einar90/fieldopt + name: i386/ubuntu - count: 6 - name: gnuoctave/octave + name: bensonyang88/hpl-cuda - count: 6 - name: metabat/metabat + name: barbagroup/petibm - count: 6 name: nipreps/smriprep - count: 6 name: bids/mrtrix3_connectome - count: 6 - name: i386/ubuntu -- count: 6 - name: openjdk + name: elisadonnard/singularity - count: 6 - name: broadinstitute/gatk + name: gipert/default/arch-base - count: 6 name: broadinstitute/gatk3 - count: 6 - name: bids/freesurfer + name: openjdk - count: 6 - name: centos-7.7.1908.sif + name: condaforge/mambaforge - count: 6 - name: bud42/fs6 + name: ml4ai/UA-hpc-containers - count: 6 - name: conda/miniconda3-centos7 + name: archlinux/base - count: 6 name: continuumio/anaconda - count: 6 - name: openresty/openresty -- count: 6 - name: ml4ai/UA-hpc-containers + name: conda/miniconda3-centos7 - count: 6 - name: nvcr.io/nvidia/deepstream + name: anibali/pytorch - count: 6 name: bids/hcppipelines - count: 6 - name: condaforge/mambaforge + name: gnuoctave/octave - count: 6 - name: barbagroup/petibm + name: bud42/fs6 - count: 6 - name: gipert/default/arch-base + name: khanlab/gradcorrect - count: 6 - name: bensonyang88/hpl-cuda + name: bids/freesurfer - count: 6 - name: anibali/pytorch + name: centos-7.7.1908.sif - count: 6 - name: elisadonnard/singularity + name: metabat/metabat - count: 6 - name: archlinux/base -- count: 5 - name: anair17/railrl_hand_v2 + name: einar90/fieldopt +- count: 6 + name: broadinstitute/gatk +- count: 6 + name: openresty/openresty - count: 5 name: rocker/ml - count: 5 - name: shreyaskamathkm/cluster_images -- count: 5 - name: finalduty/archlinux + name: alexpacheco/rstudio - count: 5 name: neuronets/kwyk - count: 5 - name: quay.io/biocontainers/bowtie2 -- count: 5 - name: rockylinux/rockylinux -- count: 5 - name: ensemblorg/ensembl-vep -- count: 5 - name: combinelab/salmon + name: singularity-hub.org/mikemhenry/cme-lab-images - count: 5 name: sternacht/hpcc_openblas - count: 5 - name: vanessa/salad + name: ufscar/ubuntu_mpich - count: 5 name: vanessa/pokemon - count: 5 - name: ../library/micromamba/micromamba_1.4.3.img + name: vanessa/salad - count: 5 - name: alexpacheco/rstudio + name: rockylinux/rockylinux - count: 5 name: rocker/rstudio +- count: 5 + name: finalduty/archlinux +- count: 5 + name: quay.io/biocontainers/bowtie2 +- count: 5 + name: genomicpariscentre/guppy-gpu - count: 5 name: nextgenusfs/funannotate - count: 5 - name: ufscar/ubuntu_mpich + name: ../library/micromamba/micromamba_1.4.3.img - count: 5 - name: singularity-hub.org/mikemhenry/cme-lab-images + name: shreyaskamathkm/cluster_images - count: 5 - name: genomicpariscentre/guppy-gpu + name: combinelab/salmon +- count: 5 + name: ensemblorg/ensembl-vep +- count: 5 + name: anair17/railrl_hand_v2 - count: 4 - name: mafreitas/singularity-openms + name: godloved/secure/centos8 - count: 4 - name: nvcr.io/hpc/namd + name: quay.io/wtsicgp/dockstore-cgpwgs - count: 4 name: willgpaik/qt5_aci - count: 4 - name: dcgc-bfx/dcgc-base-conda -- count: 4 - name: TomHarrop/singularity-containers + name: intel2021.2_netcdfc4.7.4_ubuntu.sif - count: 4 - name: quay.io/wtsicgp/dockstore-cgpwgs + name: matmu/vep - count: 4 - name: godloved/secure/centos8 + name: fempar/fempar-env - count: 4 name: bids/pymvpa - count: 4 @@ -330,1639 +328,1641 @@ bases: - count: 4 name: repronim/reproin - count: 4 - name: bvlc/caffe -- count: 4 - name: fempar/fempar-env -- count: 4 - name: kiwiroy/singularity-perlbrew -- count: 4 - name: magland/mlsing + name: twongjirad/ssnetcaffeserver - count: 4 - name: rocker/shiny + name: ISU-HPC/ml-base - count: 4 - name: registry.gitlab.com/rode0day/fuzzer-testing/aflpp_runner + name: danabl/glimslib - count: 4 - name: matmu/vep + name: dcgc-bfx/dcgc-base-conda - count: 4 - name: ufscar/hpc/arch_spark + name: mafreitas/singularity-openms - count: 4 - name: ufscar/hpc/cuda_pytorch + name: jupyter/datascience-notebook - 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count: 1 - name: archlinux + name: deeplearnphysics - count: 1 - name: thakk + name: hkmo tags: latest: 664 - other: 5767 + other: 5785 versions: /nrs/funke/singularity/linajea/pylp_base: v1.5.img: 1 @@ -4386,14 +4386,14 @@ versions: nvcr.io/nvidia/cuda-arm64: 11.2.2-devel-ubuntu20.04: 1 nvcr.io/nvidia/deepstream: - 5.0-20.07-triton: 5 + 5.0-20.07-triton: 7 6.1.1-devel: 1 nvcr.io/nvidia/hpc-benchmarks: 21.4-hpl: 1 nvcr.io/nvidia/isaac-sim: 2022.1.0: 1 nvcr.io/nvidia/modulus/modulus: - '22.09': 1 + '22.09': 2 nvcr.io/nvidia/mxnet: 20.03-py3: 2 21.02-py3: 1 @@ -4439,8 +4439,8 @@ versions: 20.08-tf2-py3: 1 20.10-tf2-py3: 1 21.03-tf2-py3: 1 - 21.05-tf2-py3: 3 - 21.07-tf2-py3: 2 + 21.05-tf2-py3: 4 + 21.07-tf2-py3: 3 21.08-tf1-py3: 1 21.08-tf2-py3: 1 21.09-tf2-py3: 1 @@ -4452,7 +4452,7 @@ versions: 22.04-tf2-py3: 2 22.08-tf2-py3: 1 23.04-tf2-py3: 1 - 23.06-tf2-py3: 1 + 23.06-tf2-py3: 2 nvcr.io/nvidia/tlt-streamanalytics: v3.0-dp-py3: 2 nvcr.io/nvidia/tritonserver: @@ -4832,7 +4832,7 @@ versions: 3.6.8-slim-jessie: 1 3.6.8-stretch: 1 '3.7': 2 - 3.7-slim: 46 + 3.7-slim: 57 3.7-stretch: 1 3.7.1-stretch: 2 3.7.16-slim-bullseye: 1 @@ -5030,7 +5030,7 @@ versions: raj76/singularity: biocontainers: 2 rapidsai/rapidsai: - cuda11.0-runtime-ubuntu18.04-py3.7: 2 + cuda11.0-runtime-ubuntu18.04-py3.7: 3 rbartelme/anvio-pangenomics: latest: 1 recount-base: diff --git a/_data/repos.yml b/_data/repos.yml index 73e401f7..a70c39d6 100644 --- a/_data/repos.yml +++ b/_data/repos.yml @@ -293,10 +293,10 @@ \ Harbor Laboratory},\n\tURL = {https://www.biorxiv.org/content/early/2023/05/16/2023.05.16.541002},\n\ \teprint = {https://www.biorxiv.org/content/early/2023/05/16/2023.05.16.541002.full.pdf},\n\ \tjournal = {bioRxiv}\n}\n\n" - stargazers_count: 76 + stargazers_count: 79 subscribers_count: 7 topics: [] - updated_at: 1698188103.0 + updated_at: 1699239722.0 3dimaging/DeepLearningCamelyon: data_format: 2 description: DeepLearning - Camelyon16 dataset @@ -9486,9 +9486,9 @@ Bioconductor/bioconductor_full: all software needed to build all Bioconductor packages filenames: - Singularity - - Singularity.RELEASE_3_10 - Singularity.RELEASE_3_9 - Singularity.RELEASE_3_8 + - Singularity.RELEASE_3_10 full_name: Bioconductor/bioconductor_full latest_release: null readme: "

'tinytex')\ntinytex::install_tinytex()\n" stargazers_count: 26 - subscribers_count: 11 + subscribers_count: 10 topics: - bioconductor - docker @@ -12152,10 +12152,10 @@ COMBINE-lab/usefulaf: - docker/Singularity.def full_name: COMBINE-lab/usefulaf latest_release: null - readme: '

Usefulaf: An all-in-one - Docker/Singularity image for single-cell processing with alevin-fry

+ readme: '

Usefulaf: + An all-in-one Docker/Singularity image for single-cell processing with alevin-fry

Usefulaf is an all-in-one Docker/Singularity image for single-cell processing with Alevin-fry( -

Usefulaf history

+

Usefulaf + history

Alevin-fry is a fast, accurate, and memory-frugal tool for preprocessing single-cell and single-nucleus @@ -12365,141 +12365,141 @@ Characterisation-Virtual-Laboratory/CharacterisationVL-Software: data_format: 2 description: null filenames: - - vscode/Singularity.vscode_1.39.2 + - jupyter-ml/Singularity.jupyter-ml_20201120 + - jupyter-ml/Singularity.jupyter-ml_20210415 + - ariba/Singularity.ariba_2.12.1 + - ariba/Singularity.ariba_2.14.4 + - ccp-em/Singularity.ccp-em_v1.3.0-cuda-9.0 + - ccp-em/Singularity.ccp-em_nightly-20210608-cuda-9.0 + - chimera/Singularity.chimera_v1.10.2-cuda10.1 + - chimera/Singularity.chimera_v1.11-cuda10.1 + - chimera/Singularity.chimera_v1.14-cuda10.1 + - chimera/Singularity.chimera_v1.13-cuda10.1 + - apex/Singularity.apex_master + - cvmfs-client/Singularity.cvmfs-client + - dtsa2/Singularity.dtsa2 + - mydata-python/Singularity.mydata-python_20200603 - imod/Singularity.imod_v4_11_15 - - bids-validator/Singularity.bids-validator-1.3.1 - - bids-validator/Singularity.bids-validator-1.2.2 - 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- mrtrix3tissue/Singularity.mrtrix3tissue-5.2.8 - - mrtrix3tissue/Singularity.mrtrix3tissue-5.2.9-cuda10.1 - - apex/Singularity.apex_master - - cvmfs-client/Singularity.cvmfs-client - - 3dslicer/Singularity.3dslicer_4.10.2 - - 3dslicer/Singularity.3dslicer_4.8.1 - - mydata/Singularity.mydata_0.9.2-1 - - ariba/Singularity.ariba_2.14.4 - - ariba/Singularity.ariba_2.12.1 - - matlab/Singularity.MATLAB_SAMPLE - - eman/Singularity.eman_2.9 - - eman/Singularity.eman_2.22 + - scipoptsuite/Singularity.scipoptsuite-8.0.0_sh + - scipoptsuite/Singularity.scipoptsuite-7.0.3_sh + - eman/Singularity.eman_2.3.1 - eman/Singularity.eman_2.3 - eman/Singularity.eman_2.91 - - eman/Singularity.eman_2.3.1 - - dragondisk/Singularity.dragondisk_v1_0_5 - - dristhi/Singularity.dristhi_2.7 - - meshlab/Singularity.meshlab - - anaconda3/Singularity.anaconda3_5.3.0 - - anaconda3/Singularity.anaconda3_5.3.0-cuda-11.0.3 - - x2goclient/Singularity.x2goclient_latest - - jupyter-ml/Singularity.jupyter-ml_20210415 - - jupyter-ml/Singularity.jupyter-ml_20201120 - 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- mango/Singularity.mango_4.0.1 + - mydata/Singularity.mydata_0.9.2-1 + - connectome-workbench/Singularity.connectome-workbench_1.4.2 + - mytardisclient/Singularity.mytardisclient_20200603 - ilastik/Singularity.ilastik_1.3.3post3 - - caffe-unet/Singularity.caffe-unet_1.0 - - imagej/Singularity.imagej_1.50e - - amide/Singularity.amide-1.0.5 + - globus-cli/Singularity.globus-cli-v2.0.0 + - cryolo/Singularity.cryolo_v1_6_1 + - cryolo/Singularity.cryolo_v1_5_6 + - cryolo/Singularity.ubuntu-cryyolo + - cryolo/Singularity.cryolo_v1_0_0 + - cryolo/Singularity.cryolo_v1_0_4 - bidscoin/Singularity.bidscoin_3 - - relion/Singularity.relion_4.0 - - relion/Singularity.relion_3.0.7 - - relion/Singularity.relion_3.1.3 - - relion/Singularity.relion_3.1_beta - - relion/Singularity.relion_3.1.0 - - git-annex/Singularity.git-annex.6.20180227 - - chimerax/Singularity.chimerax-v0.8-cuda9 - - chimerax/Singularity.chimerax-v0.6-cuda9 + - octave/Singularity.octave + - octave/Singularity.octave-4.2.2 + - cellprofiler/Singularity.cellprofiler_3.1.5 + - cellprofiler/Singularity.cellprofiler_3.1.9 + - paraview/Singularity.paraview_5.6.0-cuda-9.0 + - dke/Singularity.dke - haystack/Singularity.haystack_bio-0.5.0 - haystack/Singularity.haystack_bio-0.5.5 - - colmap/Singularity.colmap_3.5 - - colmap/Singularity.colmap_3.6-dev.3 - - connectome-workbench/Singularity.connectome-workbench_1.4.2 - - jupyter-fileuploadtool/Singularity.jupyter-fileuploadtool_20201211 - - chimera/Singularity.chimera_v1.10.2-cuda10.1 - - chimera/Singularity.chimera_v1.11-cuda10.1 - - chimera/Singularity.chimera_v1.14-cuda10.1 - - chimera/Singularity.chimera_v1.13-cuda10.1 - - dke/Singularity.dke - - mrtrix/Singularity.mrtrix-3.0.1 - - mrtrix/Singularity.mrtrix-3.0.2 + - fsl/Singularity.fsl + - argos/Singularity.argos_3.0.0-beta52 + - argos/Singularity.argos_3.0.0-beta53 + - R/Singularity.R_4.0.5 + - bids-validator/Singularity.bids-validator-1.3.1 + - bids-validator/Singularity.bids-validator-1.2.2 + - openrefine/Singularity.openrefine-3.1 + - fiji/Singularity.fiji - mrtrix/Singularity.mrtrix_3_beta + - mrtrix/Singularity.mrtrix-3.0.1 - mrtrix/Singularity.mrtrix-3.0.0 + - mrtrix/Singularity.mrtrix-3.0.2 - mrtrix/Singularity.mrtrix-3.0.3 - - ccp-em/Singularity.ccp-em_nightly-20210608-cuda-9.0 - - ccp-em/Singularity.ccp-em_v1.3.0-cuda-9.0 + - caffe/Singularity.caffe_1.0 + - 3dslicer/Singularity.3dslicer_4.8.1 + - 3dslicer/Singularity.3dslicer_4.10.2 + - chimerax/Singularity.chimerax-v0.8-cuda9 + - chimerax/Singularity.chimerax-v0.6-cuda9 + - mrtrix3tissue/Singularity.mrtrix3tissue-5.2.8 + - mrtrix3tissue/Singularity.mrtrix3tissue-5.2.9-cuda10.1 + - omero.insight/Singularity.omero_5.5.10 + - darknet/Singularity.darknet_yolo_v3-cuda-9.0 + - deeplabcut/Singularity.latest + - ubuntu-base-image/Singularity.1804 + - ubuntu-base-image/Singularity.1804-cuda10.1 + - ubuntu-base-image/Singularity.2004 + - ubuntu-base-image/Singularity.2004-cuda11.0 + - ubuntu-base-image/Singularity.1804-cuda9 + - ubuntu-base-image/Singularity.2004-cuda11.5 + - volview/Singularity.VolView_3.4-cuda-9.0 + - volview/Singularity.volview + - colmap/Singularity.colmap_3.5 + - colmap/Singularity.colmap_3.6-dev.3 - atom/Singularity.atom_1.39.1 - atom/Singularity.atom_1.45.0 - - globus-connect-personal/Singularity.globus-connect-personal_latest - - caffe/Singularity.caffe_1.0 - - openmodelica/Singularity.openmodelica_1.14.2-cuda-10.1 - - imblproc/Singularity.imblproc - - globus-cli/Singularity.globus-cli-v2.0.0 - - octopus/Singularity.octopus + - meshlab/Singularity.meshlab + - octopus/Singularity.octopus_11.4_parallel - octopus/Singularity.octopus_11.4 + - octopus/Singularity.octopus - octopus/Singularity.octopus_8.4_parallel - - octopus/Singularity.octopus_11.4_parallel - octopus/Singularity.octopus_8.4 - - octave/Singularity.octave - - octave/Singularity.octave-4.2.2 - - omero-insight/Singularity.1804 - - scipoptsuite/Singularity.scipoptsuite-7.0.3_sh - - scipoptsuite/Singularity.scipoptsuite-8.0.0_sh + - imagemagick/Singularity.imagemagick-7.0.8-68 - cloudstor/Singularity.cloudstor-2.4.1 - - volview/Singularity.VolView_3.4-cuda-9.0 - - volview/Singularity.volview - - cryolo/Singularity.cryolo_v1_5_6 - - cryolo/Singularity.ubuntu-cryyolo - - cryolo/Singularity.cryolo_v1_6_1 - - cryolo/Singularity.cryolo_v1_0_0 - - cryolo/Singularity.cryolo_v1_0_4 - - R/Singularity.R_4.0.5 - - mib/Singularity.mib_2.511 - - fiji/Singularity.fiji + - amide/Singularity.amide-1.0.5 + - jmrui/Singularity.jmrui_5.2 + - relion/Singularity.relion_4.0 + - relion/Singularity.relion_3.1_beta + - relion/Singularity.relion_3.0.7 + - relion/Singularity.relion_3.1.0 + - relion/Singularity.relion_3.1.3 + - imagej/Singularity.imagej_1.50e + - pyprismatic/Singularity.pyprismatic_1_2_1-cuda-11.0 + - ants/Singularity.ants_2.3.4 + - ants/Singularity.ants_2.3.1 + - globus-connect-personal/Singularity.globus-connect-personal_latest + - dragondisk/Singularity.dragondisk_v1_0_5 + - omero-insight/Singularity.1804 + - quit/Singularity.quit_2.0.2 + - matlab/Singularity.MATLAB_SAMPLE + - openmodelica/Singularity.openmodelica_1.14.2-cuda-10.1 + - crisprcas/Singularity.crisprcas + - protomo/Singularity.protomo-2.4.2 + - libertem/Singularity.libertem-0.8.0 + - libertem/Singularity.libertem-0.5.0 + - libertem/Singularity.libertem-0.11.0 + - libertem/Singularity.libertem-0.4.0 + - libertem/Singularity.libertem-0.4.1 + - libertem/Singularity.libertem-0.5.1 + - libertem/Singularity.libertem-0.2.2 + - libertem/Singularity.libertem-0.6.0 + - libertem/Singularity.libertem-0.7.0 + - libertem/Singularity.libertem-0.10.0 + - libertem/Singularity.libertem-0.9.0 + - digitalmicrograph-free/Singularity.digitalmicrograph-free_2.32.888.0 + - x2goclient/Singularity.x2goclient_latest + - datalad/Singularity.datalad_0.13.3 - cytoscape/Singularity.cytoscape_3.8.0 + - imblproc/Singularity.imblproc + - anaconda3/Singularity.anaconda3_5.3.0 + - anaconda3/Singularity.anaconda3_5.3.0-cuda-11.0.3 + - cistem/Singularity.cisTEM-1.0.0-beta + - graphviz/Singularity.graphviz-2.40.1 + - jupyter-fileuploadtool/Singularity.jupyter-fileuploadtool_20201211 + - dristhi/Singularity.dristhi_2.7 + - caffe-unet/Singularity.caffe-unet_1.0 + - mango/Singularity.mango_4.0.1 + - ashs/Singularity.ashs_2.0.0 + - git-annex/Singularity.git-annex.6.20180227 + - vscode/Singularity.vscode_1.39.2 full_name: Characterisation-Virtual-Laboratory/CharacterisationVL-Software latest_release: null readme: "

mutect-nfPreQual (dtiQA v7 Multi) User\ - \ Guide

\n

Contents

\n\n

Overview

\n

\"Pipeline

\n\n

Authors and Reference

\n\ -

Leon Y. Cai, Qi Yang, Colin\ - \ B. Hansen, Vishwesh Nath, Karthik Ramadass, Graham W. Johnson, Benjamin N. Conrad,\ + \ of MD\n\n\n\n

Authors and Reference

\n

Leon Y. Cai, Qi Yang, Colin B.\ + \ Hansen, Vishwesh Nath, Karthik Ramadass, Graham W. Johnson, Benjamin N. Conrad,\ \ Brian D. Boyd, John P. Begnoche, Lori L. Beason-Held, Andrea T. Shafer, Susan\ \ M. Resnick, Warren D. Taylor, Gavin R. Price, Victoria L. Morgan, Baxter P.\ \ Rogers, Kurt G. Schilling, Bennett A. Landman. PreQual: An automated pipeline\ @@ -36501,41 +36501,40 @@ MASILab/PreQual: \ rel=\"nofollow\">Magnetic Resonance in Medicine, 2021.

\n

Medical-image Analysis and Statistical\ \ Interpretation (MASI) Lab, Vanderbilt University, Nashville, TN, USA

\n\ -

Getting Started

\n

The PreQual software is designed to run inside\ - \ a Singularity container. The\ - \ container requires an \"inputs\" folder that\ - \ holds all required input diffusion image files (i.e., .nii.gz, .bval, and .bvec\ - \ files) and a configuration file. For those\ - \ running Synb0-DisCo to correct susceptibility distortions without reverse phase-encoded\ - \ images, this folder will also contain the structural\ - \ T1 image. The container also requires an \"outputs\" folder that will hold all the outputs after the pipeline runs.\ - \ We also need to know the image axis\ - \ on which phase encoding was performed for all inputs (i.e., \"i\" for the first\ - \ dimension, \"j\" for the second). To build the configuration file, we need to\ - \ know the direction along said axis\ - \ in which each image was phase encoded (i.e., \"+\" for positive direction and\ - \ \"-\" for the negative direction) and the readout\ - \ time for each input image. Once we have this information, we bind the inputs\ - \ and outputs directories into the container to run the pipeline.

\n\ -

Note: The phase encoding axis, direction, and readout time must be known ahead\ - \ of time, as this information is not stored in NIFTI headers. Depending on the\ - \ scanner used, they may be available in JSON sidecars when NIFTIs are converted\ - \ from DICOMs with dcm2niix.

\n

Containerization of Source Code

\n
git\
-    \ clone https://github.com/MASILab/PreQual.git\ncd /path/to/repo/PreQual\ngit\
-    \ checkout v1.1.0\nsudo singularity build /path/to/prequal.simg Singularity\n\
+    

Getting Started

\n\ +

The PreQual software is designed to run inside a Singularity container. The container requires an \"inputs\" folder that holds all required input diffusion image files (i.e.,\ + \ .nii.gz, .bval, and .bvec files) and a configuration\ + \ file. For those running Synb0-DisCo to correct susceptibility distortions\ + \ without reverse phase-encoded images, this folder will also contain the structural T1 image. The container also requires an \"\ + outputs\" folder that will hold all the outputs\ + \ after the pipeline runs. We also need to know the image axis on which phase encoding was performed for all inputs (i.e., \"\ + i\" for the first dimension, \"j\" for the second). To build the configuration\ + \ file, we need to know the direction\ + \ along said axis in which each image was phase encoded (i.e., \"+\" for positive\ + \ direction and \"-\" for the negative direction) and the readout time for each input image. Once we have this information, we bind\ + \ the inputs and outputs directories into the container to run the pipeline.

\n

Note: The phase encoding axis, direction, and readout\ + \ time must be known ahead of time, as this information is not stored in NIFTI\ + \ headers. Depending on the scanner used, they may be available in JSON sidecars\ + \ when NIFTIs are converted from DICOMs with dcm2niix.

\n

Containerization\ + \ of Source Code

\n\ +
git clone https://github.com/MASILab/PreQual.git\ncd /path/to/repo/PreQual\n\
+    git checkout v1.1.0\nsudo singularity build /path/to/prequal.simg Singularity\n\
     
\n

We use Singularity version 3.8 CE with root permissions.

\n\

Alternatively, a pre-built container can be downloaded here.

\n

Command

\n
singularity run \n\
-    -e \n--contain\n--home /path/to/inputs/directory/\n-B /path/to/inputs/directory/:/INPUTS\n\
-    -B /path/to/outputs/directory/:/OUTPUTS\n-B /tmp:/tmp\n-B /path/to/freesurfer/license.txt:/APPS/freesurfer/license.txt\n\
+    \ rel=\"nofollow\">here.

\n

Command

\n
singularity run \n-e \n--contain\n\
+    --home /path/to/inputs/directory/\n-B /path/to/inputs/directory/:/INPUTS\n-B /path/to/outputs/directory/:/OUTPUTS\n\
+    -B /tmp:/tmp\n-B /path/to/freesurfer/license.txt:/APPS/freesurfer/license.txt\n\
     -B /path/to/cuda:/usr/local/cuda\n--nv\n/path/to/prequal.simg\npe_axis\n[options]\n\
     
\n
    \n
  • Binding the freesurfer license is optional and only needed\ \ for Synb0-DisCo
  • \n
  • Binding the tmp directory is necessary when running\ @@ -36543,15 +36542,14 @@ MASILab/PreQual: \ for matlab since it uses home for temp storage.
  • \n
  • \n--nv\ \ and -B /path/to/cuda:/usr/local/cuda are optional. See options\ \ --eddy_cuda and --eddy_extra_args. GPU support\ - \ is currently experimental.\n
  • \n
\n

Arguments and I/O

\n
    \n\ -
  • \n

    Input Directory: The dtiQA_config.csv configuration\ - \ file and at least one diffusion weighted image must be provided.

    \n
      \n\ -
    • \n

      dtiQA_config.csv (see below for format,\ - \ must be named exactly)

      \n
    • \n
    • \n

      <image1>.nii.gz (diffusion\ - \ weighted image)

      \n
    • \n
    • \n

      <image1>.bval (units of s/mm2,\ - \ in the \n

    • \n
    \n

    Arguments and I/O

    \n
      \n
    • \n

      Input\ + \ Directory: The dtiQA_config.csv configuration file and at least one\ + \ diffusion weighted image must be provided.

      \n
        \n
      • \n

        dtiQA_config.csv\ + \ (see below for format, must be named exactly)

        \n\ +
      • \n
      • \n

        <image1>.nii.gz (diffusion weighted image)

        \n
      • \n\ +
      • \n

        <image1>.bval (units of s/mm2, in the FSL format)

        \n
      • \n
      • \n

        <image1>.bvec (normalized\ \ unit vectors in the FSL format)

        \n

        :

        \n
      • \n
      • \n

        <imageN>.nii.gz\ @@ -36579,49 +36577,48 @@ MASILab/PreQual: \ The phase encoding directions of the input images along this axis are specified\ \ in the dtiQA_config.csv file. See Configuration\ \ File and Examples for more information.

        \n\ -
      • \n
      \n

      Configuration File

      \n

      The format for the lines\ - \ of the configuration CSV file, dtiQA_config.csv (must be named exactly), are\ - \ as follows:

      \n
      <image1>,pe_dir,readout_time\n:\n<imageN>,pe_dir,readout_time\n\
      -    
      \n
        \n
      • \n

        <image> is the shared file\ - \ PREFIX between the corresponding NIFTI, BVAL, and BVEC files for that particular\ - \ image in the input directory (i.e., my_dwi.nii.gz/.bval/.bvec -> my_dwi).\ - \ Do NOT include the path to the input directory.

        \n
      • \n
      • \n

        pe_dir\ - \ is either + or -, corresponding to the direction along the phase encoding axis\ - \ (as defined by the parameter pe_axis) on which the image is phase\ - \ encoded.

        \n
          \n
        • Note that a combination of phase encoding axis and direction\ - \ map to specific anatomical (i.e. APA, APP, etc.) directions based on the orientation\ - \ of the image. So, for instance in a RAS image, an axis of j and direction of\ - \ + map to APP. We infer the orientation of the image from the header of the NIFTI\ - \ using nibabel tools and output the best anatomical phase encoding direction\ - \ interpretation of the input direction in the PDF for QA.
        • \n
        \n
      • \n\ -
      • \n

        readout_time is a non-negative number, the readout_time\ - \ parameter required by FSL\u2019s eddy. The absolute value of this parameter\ - \ is used to scale the estimated b0 field. Note a value of 0 indicates that the\ - \ images are infinite bandwidth (i.e. no susceptibility distortion). See Examples for more information.

        \n
      • \n
      \n

      Examples

      \n\ -

      Here are some different example combinations of pe_axis, pe_dir, and readout_time\ - \ parameters and the corresponding FSL acquisition parameters lines:

      \n\n\ - \n\n\n\n\n\n\n\n\n\n\n\n\n\ - \n\n\n\n\n\n\n\n\n
      pe_axispe_dirreadout_timeacqparams\ - \ line
      i+0.051, 0, 0, 0.05
      j-0.10,\ - \ -1, 0, 0.1
      \n

      These are examples of common\ - \ use cases. They also all share the same command, as detailed above. The PREPROCESSED\ - \ output folder will contain the final outputs and the PDF folder will contain\ - \ the QA report.

      \n\n\n\n\n\ - \n\n\n\n\n\ - \n\n\n\n\n\n\n\ + \n\n

      Configuration File

      \n

      The format for the lines of the configuration\ + \ CSV file, dtiQA_config.csv (must be named exactly), are as follows:

      \n
      <image1>,pe_dir,readout_time\n\
      +    :\n<imageN>,pe_dir,readout_time\n
      \n
        \n
      • \n

        <image>\ + \ is the shared file PREFIX between the corresponding NIFTI, BVAL, and BVEC files\ + \ for that particular image in the input directory (i.e., my_dwi.nii.gz/.bval/.bvec\ + \ -> my_dwi). Do NOT include the path to the input directory.

        \n
      • \n\ +
      • \n

        pe_dir is either + or -, corresponding to the direction\ + \ along the phase encoding axis (as defined by the parameter pe_axis)\ + \ on which the image is phase encoded.

        \n
          \n
        • Note that a combination\ + \ of phase encoding axis and direction map to specific anatomical (i.e. APA, APP,\ + \ etc.) directions based on the orientation of the image. So, for instance in\ + \ a RAS image, an axis of j and direction of + map to APP. We infer the orientation\ + \ of the image from the header of the NIFTI using nibabel tools and output the\ + \ best anatomical phase encoding direction interpretation of the input direction\ + \ in the PDF for QA.
        • \n
        \n
      • \n
      • \n

        readout_time\ + \ is a non-negative number, the readout_time parameter required by FSL\u2019s\ + \ eddy. The absolute value of this parameter is used to scale the estimated b0\ + \ field. Note a value of 0 indicates that the images are infinite bandwidth (i.e.\ + \ no susceptibility distortion). See Examples for more\ + \ information.

        \n
      • \n
      \n

      Examples

      \n

      Here are some different example combinations\ + \ of pe_axis, pe_dir, and readout_time parameters and the corresponding FSL acquisition\ + \ parameters lines:

      \n
      Phase Encoding
      Axis
      Reverse Phase
      Encoded (RPE) Image
      T1
      Image
      Contents\ - \ of
      Input Directory
      Contents of
      dtiQA_config.csv
      jYesN/Adti1.nii.gz
      dti1.bval
      dti1.bvec
      dti2.nii.gz
      dti2.bval
      dti2.bvec
      rpe.nii.gz
      rpe.bval
      rpe.bvec
      dtiQA_config.csv
      \n\n\n\n\n\ + \n\n\n\n\n\n\ + \n\n\n\n\n\n\n\ + \n\n\n\n\n
      pe_axispe_dirreadout_timeacqparams line
      i+0.051, 0, 0, 0.05
      j-0.10, -1, 0, 0.1
      \n\ +

      These are examples of common use cases. They also all share the same command,\ + \ as detailed above. The PREPROCESSED output folder will contain the final outputs\ + \ and the PDF folder will contain the QA report.

      \n\n\n\n\ + \n\n\ + \n\n\n\ + \n\n\n\n\n\n\n\n\ \n\n\n\n\n\ \n\n\ \n\n\n\n\n\n\ \n\ - \n\n\n
      Phase Encoding
      Axis
      Reverse Phase
      Encoded (RPE) Image
      T1
      Image
      Contents of
      Input Directory
      Contents of
      dtiQA_config.csv
      jYesN/Adti1.nii.gz
      dti1.bval
      dti1.bvec
      dti2.nii.gz
      dti2.bval
      dti2.bvec
      rpe.nii.gz
      rpe.bval
      rpe.bvec
      dtiQA_config.csv
      dti1,+,0.05
      dti2,+,0.05
      rpe,-,0.05
      jNoYesdti1.nii.gz
      dti1.bval
      dti1.bvec
      dti2.nii.gz
      dti2.bval
      dti2.bvec
      t1.nii.gz
      dtiQA_config.csv
      dti1,+,0.05
      dti2,+,0.05
      jNoNodti1.nii.gz
      dti1.bval
      dti1.bvec
      dti2.nii.gz
      dti2.bval
      dti2.bvec
      dtiQA_config.csv
      dti1,+,0.05
      dti2,+,0.05
      \n

      Running BIDS Data

      \n

      While\ + dti1,+,0.05
      dti2,+,0.05\n\n\n\n

      Running BIDS Data

      \n

      While\ \ not a BIDS pipeline, data in BIDS format can be run with PreQual without moving\ \ or copying data. The key is that the input directory structure must be as described\ \ relative to inside the container. By creatively binding files/folders\ @@ -36632,9 +36629,9 @@ MASILab/PreQual:

\n

The outputs directory and configuration file can be created\ \ wherever makes the most sense for the user. The contents of the configuration\ \ file will look something like this:

\n
sub-X_ses-X_acq-1_dwi,pe_dir,readout_time\n\
-    :\nsub-X_ses-X_acq-N_dwi,pe_dir,readout_time\n
\n

Options

\n

--bval_threshold\ + :\nsub-X_ses-X_acq-N_dwi,pe_dir,readout_time\n

\n

Options

\n

--bval_threshold\ \ N

\n

A non-negative integer threshold under which to consider\ \ a b-value to be zero. Useful when some MRI machines do not allow for more than\ \ one b0 volume to be acquired so some users acquire scans with extremely low\ @@ -36790,12 +36787,12 @@ MASILab/PreQual: \ were acquired to label PDF output

\n

Default = subj

\n

--session\ \ string

\n

String describing session in which the input data were\ \ acquired to label PDF output

\n

Default = sess

\n

--help,\ - \ -h

\n

Pipeline Assumptions

\n
    \n\ -
  • \n

    All NIFTI images are consistent with a conversion from a DICOM using\ - \ dcm2niix (at least v1.0.20180622) by Chris Rorden and are raw NIFTIs without distortion\ + \ -h

    \n

    Pipeline Assumptions

    \n
      \n
    • \n

      All NIFTI images\ + \ are consistent with a conversion from a DICOM using dcm2niix (at\ + \ least v1.0.20180622) by Chris Rorden and are raw NIFTIs without distortion\ \ correction. We require this as dcm2niix exports b-value/b-vector files in FSL\ \ format and removes ADC or trace images auto-generated in some Philips DICOMs.\ \ In addition dcm2niix correctly moves the gradients from scanner\ @@ -36853,70 +36850,70 @@ MASILab/PreQual:

    • \n
    • \n

      No b0 drift correction is performed.

      \n
    • \n
    • \n

      We use\ \ the fit tensor model primarily for QA. If b-values less than 500 s/mm2\ \ or greater than 1500 s/mm2 are present, we suggest careful review\ - \ of the fit prior to use for non-QA purposes.

      \n
    • \n
    \n

    Pipeline Processing Steps

    \n
      \n
    1. \n

      Threshold\ - \ all b-values such that values less than the --bval_threshold parameter\ - \ are 0.

      \n
    2. \n
    3. \n

      Check that all b-vectors are unit normalized and\ - \ all b-values greater than zero have associated non-zero b-vectors. For any volumes\ - \ where this is not the case, we remove them, flag a warning for the output PDF,\ - \ and continue the pipeline.

      \n
    4. \n
    5. \n

      If applicable, denoise all diffusion\ - \ scans with dwidenoise (Marchenko-Pastur PCA) from MrTrix3 and save\ - \ the noise profiles (needed for Rician correction later).

      \n
    6. \n
    7. \n\ -

      If applicable, perform Gibbs de-ringing on all diffusion scans with mrdegibbs\ - \ from MRTrix3.

      \n
    8. \n
    9. \n

      If applicable, perform Rician correction\ - \ on all diffusion scans with the method of moments.

      \n
    10. \n
    11. \n

      If applicable,\ - \ prenormalize all diffusion scans. To accomplish this, extract all b0 images\ - \ from each diffusion scan and average them. Then find a rough brain-mask with\ - \ FSL\u2019s bet and calculate an intensity scale factor such that the histogram\ - \ intersection between the intra-mask histogram of the different scans\u2019 averaged\ - \ b0s to that of the first scan is maximized. Apply this scale factor to the entire\ - \ diffusion weighted scan. This is done to avoid gain differences between different\ - \ diffusion scans.

      \n
        \n
      1. If prenormalization is not indicated, we still\ - \ run the prenormalization algorithms to calculate rough gain differences and\ - \ report the gain factors and intensity histograms in a gain QA page. The outputs\ - \ of the algorithms, however, are NOT propagated through to the rest of the pipeline.
      2. \n\ -
      \n
    12. \n
    13. \n

      Prepare data for and run preprocessing with topup and eddy

      \n\ -
        \n
      1. \n

        Topup:

        \n
          \n
        1. \n

          Extract all b0s from all scans, maintaining\ - \ their relative order.

          \n
        2. \n
        3. \n

          (Optional) If a T1 is supplied and\ - \ no complementary (i.e. reverse) phase encoded images are provided, use Synb0-DisCo\ - \ to convert the first b0 of the first scan to a susceptibility-corrected b0.

          \n\ -
        4. \n
        5. \n

          Build the acquisition parameters file required by both topup and\ - \ eddy

          \n
            \n
          1. \n

            For the number of b0s from each image, add the same\ - \ phase encoding and readout time line to the acquisition parameters file, as\ - \ outlined in \"Example Phase Encoding Schemes\".

            \n
              \n
            1. Example: In the\ + \ of the fit prior to use for non-QA purposes.

              \n
            2. \n
\n

Pipeline Processing\ + \ Steps

\n\ +
    \n
  1. \n

    Threshold all b-values such that values less than the --bval_threshold\ + \ parameter are 0.

    \n
  2. \n
  3. \n

    Check that all b-vectors are unit normalized\ + \ and all b-values greater than zero have associated non-zero b-vectors. For any\ + \ volumes where this is not the case, we remove them, flag a warning for the output\ + \ PDF, and continue the pipeline.

    \n
  4. \n
  5. \n

    If applicable, denoise\ + \ all diffusion scans with dwidenoise (Marchenko-Pastur PCA) from\ + \ MrTrix3 and save the noise profiles (needed for Rician correction later).

    \n\ +
  6. \n
  7. \n

    If applicable, perform Gibbs de-ringing on all diffusion scans\ + \ with mrdegibbs from MRTrix3.

    \n
  8. \n
  9. \n

    If applicable,\ + \ perform Rician correction on all diffusion scans with the method of moments.

    \n\ +
  10. \n
  11. \n

    If applicable, prenormalize all diffusion scans. To accomplish\ + \ this, extract all b0 images from each diffusion scan and average them. Then\ + \ find a rough brain-mask with FSL\u2019s bet and calculate an intensity scale\ + \ factor such that the histogram intersection between the intra-mask histogram\ + \ of the different scans\u2019 averaged b0s to that of the first scan is maximized.\ + \ Apply this scale factor to the entire diffusion weighted scan. This is done\ + \ to avoid gain differences between different diffusion scans.

    \n
      \n
    1. If\ + \ prenormalization is not indicated, we still run the prenormalization algorithms\ + \ to calculate rough gain differences and report the gain factors and intensity\ + \ histograms in a gain QA page. The outputs of the algorithms, however, are NOT\ + \ propagated through to the rest of the pipeline.
    2. \n
    \n
  12. \n
  13. \n

    Prepare\ + \ data for and run preprocessing with topup and eddy

    \n
      \n
    1. \n

      Topup:

      \n\ +
        \n
      1. \n

        Extract all b0s from all scans, maintaining their relative order.

        \n\ +
      2. \n
      3. \n

        (Optional) If a T1 is supplied and no complementary (i.e. reverse)\ + \ phase encoded images are provided, use Synb0-DisCo to convert the first b0 of\ + \ the first scan to a susceptibility-corrected b0.

        \n
      4. \n
      5. \n

        Build\ + \ the acquisition parameters file required by both topup and eddy

        \n
          \n\ +
        1. \n

          For the number of b0s from each image, add the same phase encoding and\ + \ readout time line to the acquisition parameters file, as outlined in \"Example\ + \ Phase Encoding Schemes\".

          \n
            \n
          1. Example: In the case where we have\ + \ a phase encoding axis of j and two images, one with 7 b0s, + direction, and\ + \ 0.05 readout time and one with 3 b0s, - direction, and 0.02 readout time, this\ + \ file will have 10 lines. The first 7 lines are identical and equal to [0, 1,\ + \ 0, 0.05]. The last three lines are also identical and equal to [0, -1, 0, 0.02].
          2. \n\ +
          \n
        2. \n
        3. \n

          (Optional) If Synb0-DisCo is run because no complementary\ + \ phase encoding directions are supplied and --synb0 is not off, we add an additional\ + \ line to the end of the file. This line is the same as the first line of the\ + \ file except that the readout time is 0 instead.

          \n
            \n
          1. Example: In the\ \ case where we have a phase encoding axis of j and two images, one with 7 b0s,\ - \ + direction, and 0.05 readout time and one with 3 b0s, - direction, and 0.02\ - \ readout time, this file will have 10 lines. The first 7 lines are identical\ - \ and equal to [0, 1, 0, 0.05]. The last three lines are also identical and equal\ - \ to [0, -1, 0, 0.02].
          2. \n
          \n
        4. \n
        5. \n

          (Optional) If Synb0-DisCo\ - \ is run because no complementary phase encoding directions are supplied and --synb0\ - \ is not off, we add an additional line to the end of the file. This line is the\ - \ same as the first line of the file except that the readout time is 0 instead.

          \n\ -
            \n
          1. Example: In the case where we have a phase encoding axis of j and two\ - \ images, one with 7 b0s, + direction, and 0.05 readout time and one with 3 b0s,\ - \ + direction, and 0.02 readout time, this file will have 11 lines. The first\ - \ 7 lines are identical and equal to [0, 1, 0, 0.05]. The next three lines are\ - \ also identical and equal to [0, 1, 0, 0.02]. Finally, the last line is equal\ - \ to [0, 1, 0, 0].
          2. \n
          \n
        6. \n
        \n
      6. \n
      7. \n

        We then concatenate\ - \ all the b0s maintaining their order and run topup with the acquisition parameters\ - \ file if images with complementary phase encoding directions are supplied or\ - \ if a T1 was supplied. Otherwise, we move on to the next step, eddy.

        \n
      8. \n\ -
      \n
    2. \n
    3. \n

      Eddy

      \n
        \n
      1. \n

        Using the acquisition parameters\ - \ file from the topup step, regardless of whether topup was performed, we build\ - \ the eddy index file such that each volume in each image corresponds to the line\ - \ in the acquisition parameters file associated with the first b0 of each scan.\ - \ This is done to tell eddy that each volume in a given scan has the same underlying\ - \ phase encoding scheme as the first b0 of that scan.

        \n
          \n
        1. Example:\ - \ In the case where we have two images, one with 7 b0s and 100 total volumes and\ - \ one with 3 b0s and 10 total volumes, the eddy index file has 100 1\u2019s followed\ - \ by 10 8\u2019s.
        2. \n
        \n
      2. \n
      3. \n

        Eddy is then run with either a\ - \ mask generated with bet and the -f 0.25 and -R options or without a mask (aka\ - \ with a mask of all 1\u2019s), depending on user input (see the --eddy_mask option)\ - \ and with the output of topup if topup was run. Eddy also runs with the --repol\ - \ option for outlier slice replacement. We also first run eddy with a check looking\ - \ for shelled data. If the check fails, eddy is then run with the --data_is_shelled\ + \ + direction, and 0.05 readout time and one with 3 b0s, + direction, and 0.02\ + \ readout time, this file will have 11 lines. The first 7 lines are identical\ + \ and equal to [0, 1, 0, 0.05]. The next three lines are also identical and equal\ + \ to [0, 1, 0, 0.02]. Finally, the last line is equal to [0, 1, 0, 0].

      4. \n\ +
      \n
    4. \n
    \n
  14. \n
  15. \n

    We then concatenate all the b0s maintaining\ + \ their order and run topup with the acquisition parameters file if images with\ + \ complementary phase encoding directions are supplied or if a T1 was supplied.\ + \ Otherwise, we move on to the next step, eddy.

    \n
  16. \n
\n\n
  • \n\ +

    Eddy

    \n
      \n
    1. \n

      Using the acquisition parameters file from the topup\ + \ step, regardless of whether topup was performed, we build the eddy index file\ + \ such that each volume in each image corresponds to the line in the acquisition\ + \ parameters file associated with the first b0 of each scan. This is done to tell\ + \ eddy that each volume in a given scan has the same underlying phase encoding\ + \ scheme as the first b0 of that scan.

      \n
        \n
      1. Example: In the case where\ + \ we have two images, one with 7 b0s and 100 total volumes and one with 3 b0s\ + \ and 10 total volumes, the eddy index file has 100 1\u2019s followed by 10 8\u2019\ + s.
      2. \n
      \n
    2. \n
    3. \n

      Eddy is then run with either a mask generated\ + \ with bet and the -f 0.25 and -R options or without a mask (aka with a mask of\ + \ all 1\u2019s), depending on user input (see the --eddy_mask option) and with\ + \ the output of topup if topup was run. Eddy also runs with the --repol option\ + \ for outlier slice replacement. We also first run eddy with a check looking for\ + \ shelled data. If the check fails, eddy is then run with the --data_is_shelled\ \ flag to force eddy to run on all scans, DSI included. Note that DSI data is\ \ not officially supported by FSL\u2026 yet?

      \n
        \n
      1. \n

        If eddy detects\ \ data is not shelled, we report this as a warning

        \n
      2. \n
      3. \n

        As noted\ @@ -36948,16 +36945,16 @@ MASILab/PreQual: \ analysis later. dwi2tensor does this for us.

      4. \n
      \n
    4. \n
    5. \n

      We\ \ then convert the tensor to FA and MD images (and visualize them later too) as\ \ well as AD, RD, and V1 eigenvector images for the user. The latter 3 are not\ - \ visualized.

      \n
    6. \n
    \n

    Pipeline\ - \ Quality Assurance Steps

    \n
      \n
    1. \n

      We start with the brain mask generated\ - \ above to generate a mask used for the following quantification of tensor fit\ - \ using a chi-squared statistic.

      \n
        \n
      1. \n

        First, we calculate the mean\ - \ image for each unique b-value (0 not included). Then we run FSL\u2019s FAST\ - \ to isolate the CSF on each meaned image. We then take the average probability\ - \ of a voxel being CSF across all unique b-values and assign >15% probability\ - \ to be a positive CSF voxel.

        \n
      2. \n
      3. \n

        Then we call the final chi-squared\ + \ visualized.

        \n
      4. \n
      \n

      Pipeline\ + \ Quality Assurance Steps

      \n
        \n
      1. \n

        We start with the brain mask generated above\ + \ to generate a mask used for the following quantification of tensor fit using\ + \ a chi-squared statistic.

        \n
          \n
        1. \n

          First, we calculate the mean image\ + \ for each unique b-value (0 not included). Then we run FSL\u2019s FAST to isolate\ + \ the CSF on each meaned image. We then take the average probability of a voxel\ + \ being CSF across all unique b-values and assign >15% probability to be a\ + \ positive CSF voxel.

          \n
        2. \n
        3. \n

          Then we call the final chi-squared\ \ mask to be the intersection of the inverted CSF mask and a 1-pixel eroded version\ \ of the brain mask.

          \n
        4. \n
        \n
      2. \n
      3. \n

        On the voxels inside the\ \ chi-squared mask, we perform the following quality assurance:

        \n
          \n
        1. \n\ @@ -37020,15 +37017,15 @@ MASILab/PreQual: \ FA map clipped from 0 to 1 as well as the average FA for the Hopkins ROIs and\ \ the quality of the atlas registration.

          \n
        2. \n
        3. \n

          Lastly, we visualize\ \ some central slices of the MD map clipped from 0 to 0.003 (ADC of water at 37\xB0\ - C).

          \n
        4. \n
        \n
      4. \n
      \n

      Outputs

      \n

      <imageN_%> denotes the\ - \ original prefix of imageN with the preceding preprocessing step descriptors\ - \ tacked on the end. For example, in the case of the PRENORMALIZED directory,\ - \ the prefix for imageJ may or may not include \"_denoised\" depending on whether\ - \ the denoising step was run.

      \n

      Folders and files in bold\ - \ are always included.

      \n

      Folders and files in italics are removed\ - \ if --keep_intermediates is NOT indicated

      \n
        \n
      1. \n

        THRESHOLDED_BVALS

        \n\ + C).

        \n
      2. \n
      \n
    2. \n
    \n

    Outputs

    \n

    <imageN_%> denotes the original prefix\ + \ of imageN with the preceding preprocessing step descriptors tacked on the end.\ + \ For example, in the case of the PRENORMALIZED directory, the prefix for imageJ\ + \ may or may not include \"_denoised\" depending on whether the denoising step\ + \ was run.

    \n

    Folders and files in bold are always included.

    \n\ +

    Folders and files in italics are removed if --keep_intermediates\ + \ is NOT indicated

    \n
      \n
    1. \n

      THRESHOLDED_BVALS

      \n\
        \n
      • \n

        <image1>.bval

        \n

        :

        \n
      • \n
      • \n\

        <imageN>.bval

        \n
      • \n
      \n
    2. \n
    3. \n

      CHECKED\ \ (these contain the volumes that have passed the bval/bvec checks)

      \n
        \n\ @@ -37126,13 +37123,13 @@ MASILab/PreQual: \ per dwigradcheck and are only used for QA purposes)

        \n
          \n\
        • \n

          dwmri.bval

          \n
        • \n
        • \n

          dwmri.bvec

          \n\
        • \n
        \n\n
      • \n

        PDF

        \n
          \n
        • \ndtiQA.pdf\ - \ (final QA document)
        • \n
        \n
      • \n
    \n

    Note on\ - \ Versioning for VUIIS XNAT Users

    \n

    PreQual was developed at Vanderbilt\ - \ under the project name \"dtiQA v7 Multi\". PreQual v1.0.0 represents dtiQA v7.2.0.\ + \ (final QA document)

  • \n\n\n\n

    Note\ + \ on Versioning for VUIIS XNAT Users

    \n

    PreQual was developed at Vanderbilt under\ + \ the project name \"dtiQA v7 Multi\". PreQual v1.0.0 represents dtiQA v7.2.0.\ \ Thus, on XNAT, dtiQA v7.2.x refers to PreQual v1.0.x.

    \n" - stargazers_count: 26 + stargazers_count: 33 subscribers_count: 1 topics: - diffusion @@ -37140,7 +37137,7 @@ MASILab/PreQual: - preprocessing - quality - assurance - updated_at: 1681220660.0 + updated_at: 1696841326.0 MASILab/Synb0-DISCO: data_format: 2 description: Distortion correction of diffusion weighted MRI without reverse phase-encoding @@ -38114,22 +38111,22 @@ MPIB/singularity-fsl: data_format: 2 description: various singularity recipes for FSL filenames: - - Singularity.6.0.6.1 - Singularity.6.0.2-Cuda8-xtract_viewer - - Singularity.5.0.11 - - Singularity.6.0.5 - - Singularity.6.0.2-Cuda8 - - Singularity.6.0.6 - - Singularity.6.0.1 - - Singularity.6.0.3 - - Singularity.5.0.10 - - Singularity.6.0.0 + - Singularity.5.0.9 - Singularity.6.0.2 - - Singularity.6.0.4-Cuda8 - Singularity.6.0.5.1 - Singularity.6.0.4 - - Singularity.5.0.9 + - Singularity.6.0.6 + - Singularity.6.0.4-Cuda8 + - Singularity.5.0.10 + - Singularity.5.0.11 + - Singularity.6.0.0 + - Singularity.6.0.6.1 + - Singularity.6.0.3 - Singularity.5-Cuda8 + - Singularity.6.0.1 + - Singularity.6.0.2-Cuda8 + - Singularity.6.0.5 full_name: MPIB/singularity-fsl latest_release: null readme: '

    AboutcheckQC

    \n

    checkQC

    \n\ +

    \"Build\n\n

    Instrument types supported in checkQC are the\ \ following:

    \n\n

    Install\ - \ instructions

    \n

    CheckQC requires Python 3.6 (or higher\ - \ to run). CheckQC can be installed with pip.

    \n
    pip install checkqc\n\
    -    
    \n

    Alternatively it can be installed with conda using the bioconda\ - \ channel:

    \n
    conda install -c bioconda checkqc\n
    \n\ -

    Running CheckQC

    \n

    After installing CheckQC\ +

  • NovaSeq
  • \n
  • NovaSeq X Plus
  • \n\n

    Install instructions

    \n

    CheckQC\ + \ requires Python 3.10. CheckQC can be installed with pip.

    \n\ +
    pip install checkqc\n
    \n

    Alternatively it can be installed\ + \ with conda using the bioconda channel:

    \n
    conda install -c bioconda\
    +    \ checkqc\n
    \n

    Running CheckQC

    \n

    After installing CheckQC\ \ you can run it by specifying the path to the runfolder you want to\nanalyze\ \ like this:

    \n
    checkqc <RUNFOLDER>\n
    \n

    This\ \ will use the default configuration file packaged with CheckQC if you want to\ @@ -40923,20 +40919,20 @@ Molmed/checkQC: : 90,\n \"warning\": \"unknown\"\n },\n {\n\ \ \"handler\": \"UndeterminedPercentageHandler\",\n \ \ \"error\": 10,\n \"warning\": \"unknown\"\n }\n\ - \ ]\n }\n}\n\n

    Running\ - \ CheckQC as a webservice

    \n

    In addition to running like a commandline application,\ - \ CheckQC can be run as a simple webservice.

    \n

    To run it you simply need\ - \ to provide the path to a directory where runfolders that you want to\nbe able\ - \ to check are located. This is given as MONITOR_PATH below. There\ - \ are also a number\nof optional arguments that can be passed to the service.

    \n\ -
    $ checkqc-ws --help\nUsage: checkqc-ws [OPTIONS] MONITOR_PATH\n\nOptions:\n\
    -    \  --port INTEGER     Port which checkqc-ws will listen to (default: 9999).\n\
    -    \  --config PATH      Path to the checkQC configuration file (optional)\n  --log_config\
    -    \ PATH  Path to the checkQC logging configuration file (optional)\n  --debug \
    -    \           Enable debug mode.\n  --help             Show this message and exit.\n\
    -    \n
    \n

    Once the webserver is running you can query the /qc/\ + \ ]\n }\n}\n\n

    Running CheckQC\ + \ as a webservice

    \n\ +

    In addition to running like a commandline application, CheckQC can be run as\ + \ a simple webservice.

    \n

    To run it you simply need to provide the path to\ + \ a directory where runfolders that you want to\nbe able to check are located.\ + \ This is given as MONITOR_PATH below. There are also a number\n\ + of optional arguments that can be passed to the service.

    \n
    $ checkqc-ws\
    +    \ --help\nUsage: checkqc-ws [OPTIONS] MONITOR_PATH\n\nOptions:\n  --port INTEGER\
    +    \     Port which checkqc-ws will listen to (default: 9999).\n  --config PATH \
    +    \     Path to the checkQC configuration file (optional)\n  --log_config PATH \
    +    \ Path to the checkQC logging configuration file (optional)\n  --debug       \
    +    \     Enable debug mode.\n  --help             Show this message and exit.\n\n\
    +    
    \n

    Once the webserver is running you can query the /qc/\ \ endpoint and get any errors and warnings back as json.\nHere is an example how\ \ to query the endpoint, and what type of results it will return:

    \n
    $\
         \ curl -s -w'\\n' localhost:9999/qc/170726_D00118_0303_BCB1TVANXX | python -m\
    @@ -41722,10 +41718,10 @@ Mykrobe-tools/mykrobe:
         \ \\\n  --species tb \\\n  --output out.json \\\n  --format json \\\n  --seq reads.fq.gz\n\
         
    \n

    Test reads can be obtained by running:

    \n
    wget\
         \ -O reads.fq.gz https://ndownloader.figshare.com/files/21059229\n
    \n" - stargazers_count: 85 + stargazers_count: 86 subscribers_count: 9 topics: [] - updated_at: 1695828445.0 + updated_at: 1699099814.0 Mykrobe-tools/mykrobe-lineage-test: data_format: 2 description: Test species and lineage calls made by mykrobe @@ -42011,10 +42007,10 @@ NBISweden/K9-WGS-Pipeline: description: Nextflow pipeline for standardised variant calls on canine genomes filenames: - containers/fastqc/Singularity.fastqc-0.11.5 + - containers/bwa/Singularity.bwa-0.7.12 + - containers/gatk/Singularity.gatk-3.5 - containers/picard/Singularity.picard-2.10.6 - containers/picard/Singularity.picard-1.97 - - containers/gatk/Singularity.gatk-3.5 - - containers/bwa/Singularity.bwa-0.7.12 - containers/htslib/Singularity.htslib-1.5 full_name: NBISweden/K9-WGS-Pipeline latest_release: null @@ -42923,12 +42919,12 @@ NIH-HPC/singularity-examples: - Singularity.digits - Singularity.tensorflow - Singularity.theano - - keras/Singularity.keras-py2 - - keras/Singularity.keras-py3 - - rnaseq/Singularity.rnaseq - torch/Singularity.torch - torch/Singularity.torch-extras + - keras/Singularity.keras-py3 + - keras/Singularity.keras-py2 - rstudio/Singularity.rstudio + - rnaseq/Singularity.rnaseq full_name: NIH-HPC/singularity-examples latest_release: null readme: '

    Software @@ -50242,8 +50238,8 @@ PetroleumCyberneticsGroup/FieldOpt: description: New main repository for the FieldOpt project filenames: - Docker/Singularity - - Docker/Develop/Singularity - Docker/Release/Singularity + - Docker/Develop/Singularity full_name: PetroleumCyberneticsGroup/FieldOpt latest_release: v1.1-0 readme: '

    \n\n
    \n\ - \n

    Visualization

    \n
    \n

    We provide a visualization tool\ - \ for object-level labels (e.g., bounding box, instance segmentation). The main\ - \ rendering functions are provided in shift_dev/vis/render.py file.\ - \ We believe you can reuse many of them for other kinds of visualization.

    \n\ -

    We also provide a tool to make videos with annotations:

    \n
    python -m shift_dev.vis.video <seq_id> \\    # specify the video\
    -    \ sequence\n    -d <path/to/img.zip> \\                \
    -    \  # path to the img.zip or its\
    -    \ unzipped folder\n    -l <path/to/label.json> \\               # path to the corresponding label\
    -    \ ({det_2d/det_3d/det_insseg_2d}.json)\n    -o <path/for/output> \\                \
    -    \  # output path\n   \
    -    \ --view front                            # specify the view, needed to be corresponded with images and label\
    -    \ file
    \n

    This command will render an MP4 video with the bounding\ - \ boxes or instance masks plotted over the background images. Check out the example\ - \ here\ - \ (starting from 00:10)!

    \n
    \n

    Resources

    \n

    You can find\ - \ some helpful repos based on the SHIFT dataset below! Please don't hesitate to\ - \ contact us to include your repos.

    \n\n

    Citation

    \n

    The SHIFT Dataset is made freely available\ + \ to academic and non-academic entities for research purposes such as academic\ + \ research, teaching, scientific publications, or personal experimentation. If\ + \ you use our dataset, we kindly ask you to cite our paper as:

    \n
    @InProceedings{shift2022,\n\
         \    author    = {Sun, Tao and Segu, Mattia and Postels, Janis and Wang, Yuxuan\
         \ and Van Gool, Luc and Schiele, Bernt and Tombari, Federico and Yu, Fisher},\n\
         \    title     = {{SHIFT:} A Synthetic Driving Dataset for Continuous Multi-Task\
    @@ -56000,7 +55994,7 @@ SysCV/shift-dev:
         \ \xA9 2022, Tao Sun (@suniique), ETH VIS Group.

    \n" - stargazers_count: 77 + stargazers_count: 84 subscribers_count: 6 topics: - autonomous-vehicles @@ -56009,7 +56003,7 @@ SysCV/shift-dev: - cvpr2022 - computer-vision - continual-learning - updated_at: 1690253257.0 + updated_at: 1698393274.0 SystemsBioinformatics/ecmtool: data_format: 2 description: Uncover organisms' metabolic blueprints @@ -56422,16 +56416,16 @@ TACC/WMA-Tapis-Templates: data_format: 2 description: null filenames: - - applications/hello-world/Singularity - - applications/opensees-mp/opensees-mp-3.5.0/Singularity - - applications/interactive/Singularity - - applications/extract/Singularity - - applications/rstudio/nginx/Singularity.conf - - applications/jupyter-lab-hpc-openmpi/Singularity - - applications/designsafe/jupyter-lab-hpc/Singularity - applications/opensees-sp/opensees-sp-3.5.0/Singularity + - applications/designsafe/jupyter-lab-hpc/Singularity + - applications/rstudio/nginx/Singularity.conf - applications/jupyter-lab-hpc/Singularity + - applications/interactive/Singularity + - applications/jupyter-lab-hpc-openmpi/Singularity - applications/compress/Singularity + - applications/opensees-mp/opensees-mp-3.5.0/Singularity + - applications/extract/Singularity + - applications/hello-world/Singularity full_name: TACC/WMA-Tapis-Templates latest_release: null readme: '

    WMA-Tapis-Templates\n Title @@ -59403,8 +59397,8 @@ UPennBJPrager/CNT_Research_Template: description: Research template repository for the University of Pennsylvania CNT lab filenames: - - core_libraries/subtrees/MRtrix3/Singularity - core_libraries/subtrees/PreQual/Singularity + - core_libraries/subtrees/MRtrix3/Singularity full_name: UPennBJPrager/CNT_Research_Template latest_release: null readme: "

    \n\"DOI\"

    \n

    VALENCE

    \n

    A Massively\ - \ Parallel Implementation of Variational Subspace Valence Bond

    \n

    16 November,\ - \ 2018

    \n

    Contents:

    \n
      \n
    1. Overview
    2. \n
    3. Introduction\ + max-width: 100%;\">

      \n

      VALENCE

      \n

      A Massively Parallel Implementation of Variational Subspace\ + \ Valence Bond

      \n

      16 November, 2018

      \n

      Contents:

      \n
        \n
      1. Overview
      2. \n
      3. Introduction\ \ to VSVB
      4. \n
      5. About the code
      6. \n
      7. Input
      8. \n
      9. Output
      10. \n
      11. Examples
      12. \n\
      13. Automatic input generation with vtools
      14. \n
      15. How to make spin-coupled\ \ orbitals
      16. \n
      17. How to use derived basis functions
      18. \n
      19. Acknowledgements
      20. \n\ -
      21. Contact information
      22. \n
      \n

      Section\ - \ 1. Overview

      \n

      When first downloaded, this repository includes

      \n
        \n\ -
      • .travis.yml
      • \n
      • How-to-build-VALENCE.md
      • \n
      • LICENSE
      • \n
      • Makefile
      • \n\ -
      • README.md
      • \n
      • doc/
      • \n
      • examples/
      • \n
      • install-mpich.sh*
      • \n\ -
      • install-simint.sh*
      • \n
      • nitrogen/
      • \n
      • src/
      • \n
      • testing/
      • \n\ -
      • valence_tutorial.ipynb
      • \n
      • vtools/
      • \n
      \n

      Most of the above\ - \ items are self-explanatory. The directories, /examples/ and /testing/, both\ - \ contain input files that can be used to validate the binary. /testing/ contains\ - \ an established set of inputs primarily for internal use. While there is some\ - \ overlap with /testing/, /examples/ is oriented more toward educating the user\ - \ about the various functions of VALENCE and features of VSVB (see Section 6 for\ - \ more details). /vtools/ contains tools for automatic input generation and is\ - \ described in Section 7. /doc/ contains a write-up of the method and Doxygen-generated\ - \ documentation. /nitrogen/ is concerned with the interface to NITROGEN (https://www.colorado.edu/nitrogen/)\ - \ for optimizing molecular geometries and computing vibrational frequencies. The\ - \ next section contains a brief, practical introduction to VSVB - the method implemented\ - \ by VALENCE.

      \n

      Section\ - \ 2. Introduction to VSVB

      \n

      In molecular electronic structure theory, variational\ - \ subspace valence bond, or VSVB, is a type of generalized valence bond theory\ - \ using gaussian atomic basis sets. Unlike the majority of methods in the mainstream\ - \ of quantum chemistry such as Hartree-Fock, MP2, coupled-cluster, DFT, and so\ - \ on, VSVB is based purely on orbitals that are allowed to overlap with one another.\ - \ That is, VSVB does not use orthogonal ('molecular') orbitals. The first benefit\ - \ is that VSVB orbitals tend to be highly local, typically involving just one\ - \ or two atoms, in contrast to molecular orbitals which are typically delocalized\ - \ over all the atoms in any given problem. The highly local orbitals have obvious\ - \ advantages for chemical interpretability and computational scalability.

      \n\ -

      The first method paper is:

      \n

      Graham D. Fletcher, \"The variational subspace\ - \ valence bond method\",\nJ. Chem. Phys. 142, 134112 (2015).\nContact information

    4. \n
    \n

    Section 1. Overview

    \n

    When\ + \ first downloaded, this repository includes

    \n
      \n
    • .travis.yml
    • \n\ +
    • How-to-build-VALENCE.md
    • \n
    • LICENSE
    • \n
    • Makefile
    • \n
    • README.md
    • \n\ +
    • doc/
    • \n
    • examples/
    • \n
    • install-mpich.sh*
    • \n
    • install-simint.sh*
    • \n\ +
    • nitrogen/
    • \n
    • src/
    • \n
    • testing/
    • \n
    • valence_tutorial.ipynb
    • \n\ +
    • vtools/
    • \n
    \n

    Most of the above items are self-explanatory. The\ + \ directories, /examples/ and /testing/, both contain input files that can be\ + \ used to validate the binary. /testing/ contains an established set of inputs\ + \ primarily for internal use. While there is some overlap with /testing/, /examples/\ + \ is oriented more toward educating the user about the various functions of VALENCE\ + \ and features of VSVB (see Section 6 for more details). /vtools/ contains tools\ + \ for automatic input generation and is described in Section 7. /doc/ contains\ + \ a write-up of the method and Doxygen-generated documentation. /nitrogen/ is\ + \ concerned with the interface to NITROGEN (https://www.colorado.edu/nitrogen/) for optimizing molecular\ + \ geometries and computing vibrational frequencies. The next section contains\ + \ a brief, practical introduction to VSVB - the method implemented by VALENCE.

    \n\ +

    Section 2. Introduction to VSVB

    \n

    In\ + \ molecular electronic structure theory, variational subspace valence bond, or\ + \ VSVB, is a type of generalized valence bond theory using gaussian atomic basis\ + \ sets. Unlike the majority of methods in the mainstream of quantum chemistry\ + \ such as Hartree-Fock, MP2, coupled-cluster, DFT, and so on, VSVB is based purely\ + \ on orbitals that are allowed to overlap with one another. That is, VSVB does\ + \ not use orthogonal ('molecular') orbitals. The first benefit is that VSVB orbitals\ + \ tend to be highly local, typically involving just one or two atoms, in contrast\ + \ to molecular orbitals which are typically delocalized over all the atoms in\ + \ any given problem. The highly local orbitals have obvious advantages for chemical\ + \ interpretability and computational scalability.

    \n

    The first method paper\ + \ is:

    \n

    Graham D. Fletcher, \"The variational subspace valence bond method\"\ + ,\nJ. Chem. Phys. 142, 134112 (2015).\nhttp://dx.doi.org/10.1063/1.4916743

    \n

    See the CITATION\ \ file for more papers.

    \n

    In addition to a general background in quantum\ \ chemistry, it helps to read the above paper and references therein. The\ndocument\ @@ -59963,13 +59956,13 @@ VALENCE-software/VALENCE: \ with VSVB is the cost of optimization which typically corresponds to many energy\ \ calculations. However, the overall cost in terms of the time-to-solution is\ \ greatly mitigated by the ability to re-use previously determined orbitals and\ - \ by the high concurrency that is possible.

    \n

    Section\ - \ 3. About the code

    \n

    VALENCE is the 'number-crunching' code in an overall\ - \ system for executing VSVB calculations that includes various tools (the 'vtools')\ - \ for generating input and processing output. Currently, VALENCE can compute energies\ - \ and optimize single-reference wave functions for the following types of situation-

    \n\ + \ by the high concurrency that is possible.

    \n

    Section 3. About\ + \ the code

    \n\ +

    VALENCE is the 'number-crunching' code in an overall system for executing VSVB\ + \ calculations that includes various tools (the 'vtools') for generating input\ + \ and processing output. Currently, VALENCE can compute energies and optimize\ + \ single-reference wave functions for the following types of situation-

    \n\
      \n
    1. Ground states.
    2. \n
    3. Excited states, including multiple excitations\ \ (single-reference).
    4. \n
    5. Closed-shell systems.
    6. \n
    7. Open-shell systems.
    8. \n\
    9. Bond-breaking/formation, majority or all of the nuclear potential energy surface.
    10. \n\ @@ -60001,232 +59994,231 @@ VALENCE-software/VALENCE: \ VALENCE takes an input file on the command line. To run VALENCE sequentially\ \ just type,

      \n

      ./valence [name of input file]

      \n

      See section\ \ 5 for example input files. To run VALENCE in parallel, please consult the documentation\ - \ for your target platform as to how MPI runs are specified.

      \n

      Section 4. Input

      \n

      The 'valence' binary makes no choices regarding\ - \ the orbitals, it merely processes the wave function specified by the input to\ - \ compute energies, execute optimization procedures, and so forth. That said,\ - \ a highly versatile system for defining the orbitals is supported, together with\ - \ the N-electron form of the wave function, and this is described in this section.

      \n\ -

      The direct input to VALENCE is a plain-text numerical input file. No attempt\ - \ is made to improve the 'look' of the input because advanced tools are included\ - \ in this package to generate input automatically and offer a more user-friendly\ - \ environment (see 'vtools'). Although the tools continue to be refined and improved\ - \ in our research group, it is important to understand how the direct input is\ - \ structured since it offers the highest degree of generality.

      \n

      In what\ - \ follows, a helpful concept is that of the 'orbital basis set' (OBS). In contrast\ - \ to the more familiar 'molecular' basis set, an OBS spans the basis sets of just\ - \ those atoms needed to support a given spatial orbital in VSVB. OBS often involve\ - \ just one or two atoms in order to represent, for example, core electrons and\ - \ 'lone-pairs', or chemical bonds, respectively. Unlike a molecular basis set,\ - \ as the molecular system increases in size the component OBS stay approximately\ - \ the same size. Thus, OBS facilitate a concise and efficient definition of an\ - \ orbital that is independent of the target molecule, allowing orbitals to be\ - \ stored and re-combined to make new wave functions.

      \n

      Broadly, the input\ - \ to VALENCE consists of specifications for the geometry, basis set, and a guess\ - \ wave function, structured to facilitate dynamic memory. Thus, all the counts/sizes/dims/lengths,\ - \ etc, are given on the first line so the program can allocate sufficient memory\ - \ to read the data that follow. Lines may be separated by blank lines and items\ - \ on a line by spaces, as permitted by FORTRAN free-format input rules. All data\ - \ items are of INTeger type, unless specified to be FLOAT/REAL. Note also that\ - \ VALENCE checks few input errors, but many errors can be avoided by using the\ - \ 'vtools'.

      \n

      The input is organized in the order:

      \n
        \n
      • A) sizes,\ - \ counts, array dims (1 line)
      • \n
      • B) Wave function optimization control\ - \ (1 line)
      • \n
      • C) Geometry
      • \n
      • D) Basis set
      • \n
      • E) N-electron\ - \ Wave function information (spin-couplings, optional)
      • \n
      • F) Orbitals\ - \ (various kinds, in order: spin-coupled, single-occupied, double-occupied)
      • \n\ -
      • G) Derived basis functions
      • \n
      \n

      Parts (A) through (G) are now described\ - \ in more detail.

      \n

      A) sizes, counts, array dims

      \n

      There are 15 integers\ - \ on a single line, they are-

      \n
        \n
      • Item 1. The number of atoms/point\ - \ charges in the geometry
      • \n
      • Item 2. The number of unique atom types
      • \n\ -
      • Item 3. Number of spin-coupled electron/orbital PAIRS
      • \n
      • Item 4.\ - \ Number of unpaired electrons/orbitals
      • \n
      • Item 5. Number of double-occupied\ - \ (DOCC) orbitals
      • \n
      • Item 6. Total length of the orbital weight list (array\ - \ dim)
      • \n
      • Item 7. Length of the largest orbital expansion (array dim)
      • \n\ -
      • Item 8. Number of spin-couplings
      • \n
      • Item 9. Number of unique atomic\ - \ basis set shells
      • \n
      • Item 10. Number of unique atomic basis set primitives
      • \n\ -
      • Item 11. Highest angular momentum in the basis set
      • \n
      • Item 12. Number\ - \ of derived basis functions (DBF)
      • \n
      • Item 13. Number of orbital optimization\ - \ groups
      • \n
      • Item 14. Number of orbital excitations
      • \n
      • Item 15: Largest\ - \ atom count of the orbital basis sets
      • \n
      \n

      B) Optimization control

      \n\ -

      There are 8 or more items on a single line, they are-

      \n
        \n
      • Item 1.\ - \ The charge-cloud screening tolerance (integer), e.g. '5' means 0.00001 or 1d-5\ - \ or 10^-5.
      • \n
      • Item 2. The density screening tolerance
      • \n
      • Item 3.\ - \ The integral screening tolerance (Schwarz inequality)
      • \n
      • Item 4: The\ - \ coarsest wave function convergence tolerance, given in kilocalories per mole\ - \ (kCal/Mol).
      • \n
      • Item 5: The finest wave function convergence tolerance.\ - \ The optimization will proceed through multiple orbital groups from coarse to\ - \ fine.
      • \n
      • Item 6: Maximum number of iterations.
      • \n
      • Item 7: Initial\ - \ weight perturbation (DEM only)
      • \n
      • Item 8: Weight perturbation scalar\ - \ (DEM only)
      • \n
      • Item 9: The orbital optimization groups as begin/end pairs\ - \ of orbital labels (in order), e.g. \" 1 3 5 6 \" shows 2 groups: first group\ - \ optimizes orbitals 1 through 3, second group is orbitals 5 and 6 (skipping 4)
      • \n\ -
      \n

      C) Geometry

      \n

      A line for each atom/point charge with the layout:

      \n\ -

      [Atom type] X Y Z

      \n

      eg. 1 0.0 0.0 0.0

      \n

      The atom type\ - \ is an integer that addresses the basis set(s) given in the next section. For\ - \ example, type '1' addresses the first basis set listed, type '2' the second,\ - \ and so on. 'X,Y,Z' refers to cartesian coordinates in Angstroms (FLOATs).

      \n\ -

      D) Basis Set

      \n

      VALENCE recognizes basis sets of cartesian atom-centered\ - \ contracted gaussians. The basis set for each atom/etc type is given with the\ - \ layout:

      \n
        \n
      • Item 1: The nuclear/point charge (FLOAT)
      • \n
      • Item\ - \ 2: The number of shells (zero or more), NS
      • \n
      \n

      There follow NS datasets\ - \ defining the shells, as follows:

      \n

      Next line:

      \n
        \n
      • Item 1: The\ - \ shell angular momentum
      • \n
      • Item 2: The number of primitive gaussian functions,\ - \ NP, in the shell.
      • \n
      \n

      There follow NP lines, as follows:

      \n

      Next\ - \ line:

      \n
        \n
      • Item 1: The primitive exponent (FLOAT)\nIf NP>1,
      • \n\ -
      • Item 2: The primitive coefficient (FLOAT)
      • \n
      \n

      Note that VALENCE\ - \ skips input of the redundant unit weight when NP=1. The counts, NS and NP, are\ - \ iterated until all shells are input for all the atom types. A point charge can\ - \ be input as a 'nuclear charge' with NS=0. This input is quite general. For example,\ - \ 'floating' basis set shells can be placed anywhere using a nuclear charge of\ - \ zero.

      \n

      E) The 'N-electron' wave function (optional)

      \n

      If the number\ - \ of spin-couplings, NC (Item 8 of (A), above), is greater than zero, then the\ - \ spin-coupling information will be read next. Currently, the code can make 'Rumer'\ - \ type couplings for the singlet parts of a system. Each spin-coupling is read\ - \ as follows. If NC=1, a list of the orbital (electron) label pairs defining the\ - \ (singlet) couplings is given, e.g. 1 2 3 4, means electrons '1 and 2' are\ - \ singlet coupled, then electrons '3 and 4' are singlet coupled. If NC>1, the\ - \ pair list is preceeded with the spin-coupling weight (FLOAT). This is repeated\ - \ for all NC spin-couplings.

      \n

      Excited states may be entered next, according\ - \ to Item 14 of (A), as a sequence of {NX,NR} pairs, where NX addresses the orbital\ - \ to be promoted and NR labels the root of the secular equation (e.g. '0' for\ - \ lowest/ground, '1' for first excited, etc). It is an error if spin-coupled orbitals\ - \ are desired but no spin-couplings are input (Item 8 = 0). Without spin-coupled\ - \ orbitals and/or excited states, this section is null/empty.

      \n

      F) Spatial\ - \ wave function

      \n

      The spatial wave function in terms of the orbitals is\ - \ now given. In general, the total number of orbitals is given by-

      \n

      2*[no.\ - \ spin-coupled PAIRs] + [no. unpaired] + [no. DOCC]

      \n

      Whatever orbitals\ - \ are needed, they must be entered in the order: spin-coupled; then unpaired;\ - \ then DOCC, as per the intended use. The layout for each orbital is as follows.\ - \ The first line defines the orbital basis set (OBS):

      \n
        \n
      • Item 1. \ - \ The number of atoms, NN, whose basis sets make up the OBS.
      • \n
      • Item 2.\ - \ List of NN atoms.
      • \n
      • Item 3. Total number of AO's, NA.
      • \n
      \n\ -

      There follow NA {AO address, coefficient (FLOAT)}-pairs. The AO addresses\ - \ lie within the OBS specified by the NN atoms and in the order the atoms are\ - \ listed. The scheme iterates until all orbitals required by the above formula,\ - \ based on items 3-5 of (A), are input.

      \n

      (G) Derived basis functions

      \n\ -

      DBFs are input using the same OBS format as described in (F) for the main orbital\ - \ types. The total number of DBFs is preempted by item 12 of (A). See section\ - \ 7 for more details.

      \n

      Section 5. Output

      \n\ -

      Broadly, the output of VALENCE is the VSVB wave function and its total energy.\ - \ VALENCE first prints the outcome of a 'guess' energy calculation, preceded by\ - \ the nuclear repulsion energy in the case of a molecule, optionally followed\ - \ by an optimization run with a progress update at each iteration. Each optimization\ - \ step reports the cumulative relaxation in kCal/Mol compared to the 'guess energy'.\ - \ Also printed is the relaxation obtained at that step divided by the convergence\ - \ tolerance to indicate how near the optimization is to convergence. Every energy\ - \ calculation or optimization step prints a file called 'orbitals' which contains\ - \ the updated orbitals together with the current total energy at the end. If spin-coupled\ + \ for your target platform as to how MPI runs are specified.

      \n

      Section 4. Input

      \n

      The 'valence' binary\ + \ makes no choices regarding the orbitals, it merely processes the wave function\ + \ specified by the input to compute energies, execute optimization procedures,\ + \ and so forth. That said, a highly versatile system for defining the orbitals\ + \ is supported, together with the N-electron form of the wave function, and this\ + \ is described in this section.

      \n

      The direct input to VALENCE is a plain-text\ + \ numerical input file. No attempt is made to improve the 'look' of the input\ + \ because advanced tools are included in this package to generate input automatically\ + \ and offer a more user-friendly environment (see 'vtools'). Although the tools\ + \ continue to be refined and improved in our research group, it is important to\ + \ understand how the direct input is structured since it offers the highest degree\ + \ of generality.

      \n

      In what follows, a helpful concept is that of the 'orbital\ + \ basis set' (OBS). In contrast to the more familiar 'molecular' basis set, an\ + \ OBS spans the basis sets of just those atoms needed to support a given spatial\ + \ orbital in VSVB. OBS often involve just one or two atoms in order to represent,\ + \ for example, core electrons and 'lone-pairs', or chemical bonds, respectively.\ + \ Unlike a molecular basis set, as the molecular system increases in size the\ + \ component OBS stay approximately the same size. Thus, OBS facilitate a concise\ + \ and efficient definition of an orbital that is independent of the target molecule,\ + \ allowing orbitals to be stored and re-combined to make new wave functions.

      \n\ +

      Broadly, the input to VALENCE consists of specifications for the geometry,\ + \ basis set, and a guess wave function, structured to facilitate dynamic memory.\ + \ Thus, all the counts/sizes/dims/lengths, etc, are given on the first line so\ + \ the program can allocate sufficient memory to read the data that follow. Lines\ + \ may be separated by blank lines and items on a line by spaces, as permitted\ + \ by FORTRAN free-format input rules. All data items are of INTeger type, unless\ + \ specified to be FLOAT/REAL. Note also that VALENCE checks few input errors,\ + \ but many errors can be avoided by using the 'vtools'.

      \n

      The input is organized\ + \ in the order:

      \n
        \n
      • A) sizes, counts, array dims (1 line)
      • \n
      • B)\ + \ Wave function optimization control (1 line)
      • \n
      • C) Geometry
      • \n
      • D)\ + \ Basis set
      • \n
      • E) N-electron Wave function information (spin-couplings,\ + \ optional)
      • \n
      • F) Orbitals (various kinds, in order: spin-coupled, single-occupied,\ + \ double-occupied)
      • \n
      • G) Derived basis functions
      • \n
      \n

      Parts\ + \ (A) through (G) are now described in more detail.

      \n

      A) sizes, counts,\ + \ array dims

      \n

      There are 15 integers on a single line, they are-

      \n
        \n\ +
      • Item 1. The number of atoms/point charges in the geometry
      • \n
      • Item\ + \ 2. The number of unique atom types
      • \n
      • Item 3. Number of spin-coupled\ + \ electron/orbital PAIRS
      • \n
      • Item 4. Number of unpaired electrons/orbitals
      • \n\ +
      • Item 5. Number of double-occupied (DOCC) orbitals
      • \n
      • Item 6. Total\ + \ length of the orbital weight list (array dim)
      • \n
      • Item 7. Length of the\ + \ largest orbital expansion (array dim)
      • \n
      • Item 8. Number of spin-couplings
      • \n\ +
      • Item 9. Number of unique atomic basis set shells
      • \n
      • Item 10. Number\ + \ of unique atomic basis set primitives
      • \n
      • Item 11. Highest angular momentum\ + \ in the basis set
      • \n
      • Item 12. Number of derived basis functions (DBF)
      • \n\ +
      • Item 13. Number of orbital optimization groups
      • \n
      • Item 14. Number of\ + \ orbital excitations
      • \n
      • Item 15: Largest atom count of the orbital basis\ + \ sets
      • \n
      \n

      B) Optimization control

      \n

      There are 8 or more items\ + \ on a single line, they are-

      \n
        \n
      • Item 1. The charge-cloud screening\ + \ tolerance (integer), e.g. '5' means 0.00001 or 1d-5 or 10^-5.
      • \n
      • Item\ + \ 2. The density screening tolerance
      • \n
      • Item 3. The integral screening\ + \ tolerance (Schwarz inequality)
      • \n
      • Item 4: The coarsest wave function\ + \ convergence tolerance, given in kilocalories per mole (kCal/Mol).
      • \n
      • Item\ + \ 5: The finest wave function convergence tolerance. The optimization will proceed\ + \ through multiple orbital groups from coarse to fine.
      • \n
      • Item 6: Maximum\ + \ number of iterations.
      • \n
      • Item 7: Initial weight perturbation (DEM only)
      • \n\ +
      • Item 8: Weight perturbation scalar (DEM only)
      • \n
      • Item 9: The orbital\ + \ optimization groups as begin/end pairs of orbital labels (in order), e.g. \"\ + \ 1 3 5 6 \" shows 2 groups: first group optimizes orbitals 1 through 3, second\ + \ group is orbitals 5 and 6 (skipping 4)
      • \n
      \n

      C) Geometry

      \n

      A\ + \ line for each atom/point charge with the layout:

      \n

      [Atom type] X Y \ + \ Z

      \n

      eg. 1 0.0 0.0 0.0

      \n

      The atom type is an integer that\ + \ addresses the basis set(s) given in the next section. For example, type '1'\ + \ addresses the first basis set listed, type '2' the second, and so on. 'X,Y,Z'\ + \ refers to cartesian coordinates in Angstroms (FLOATs).

      \n

      D) Basis Set

      \n\ +

      VALENCE recognizes basis sets of cartesian atom-centered contracted gaussians.\ + \ The basis set for each atom/etc type is given with the layout:

      \n
        \n
      • Item\ + \ 1: The nuclear/point charge (FLOAT)
      • \n
      • Item 2: The number of shells (zero\ + \ or more), NS
      • \n
      \n

      There follow NS datasets defining the shells, as\ + \ follows:

      \n

      Next line:

      \n
        \n
      • Item 1: The shell angular momentum
      • \n\ +
      • Item 2: The number of primitive gaussian functions, NP, in the shell.
      • \n\ +
      \n

      There follow NP lines, as follows:

      \n

      Next line:

      \n
        \n
      • Item\ + \ 1: The primitive exponent (FLOAT)\nIf NP>1,
      • \n
      • Item 2: The primitive\ + \ coefficient (FLOAT)
      • \n
      \n

      Note that VALENCE skips input of the redundant\ + \ unit weight when NP=1. The counts, NS and NP, are iterated until all shells\ + \ are input for all the atom types. A point charge can be input as a 'nuclear\ + \ charge' with NS=0. This input is quite general. For example, 'floating' basis\ + \ set shells can be placed anywhere using a nuclear charge of zero.

      \n

      E)\ + \ The 'N-electron' wave function (optional)

      \n

      If the number of spin-couplings,\ + \ NC (Item 8 of (A), above), is greater than zero, then the spin-coupling information\ + \ will be read next. Currently, the code can make 'Rumer' type couplings for the\ + \ singlet parts of a system. Each spin-coupling is read as follows. If NC=1, a\ + \ list of the orbital (electron) label pairs defining the (singlet) couplings\ + \ is given, e.g. 1 2 3 4, means electrons '1 and 2' are singlet coupled, then\ + \ electrons '3 and 4' are singlet coupled. If NC>1, the pair list is preceeded\ + \ with the spin-coupling weight (FLOAT). This is repeated for all NC spin-couplings.

      \n\ +

      Excited states may be entered next, according to Item 14 of (A), as a sequence\ + \ of {NX,NR} pairs, where NX addresses the orbital to be promoted and NR labels\ + \ the root of the secular equation (e.g. '0' for lowest/ground, '1' for first\ + \ excited, etc). It is an error if spin-coupled orbitals are desired but no spin-couplings\ + \ are input (Item 8 = 0). Without spin-coupled orbitals and/or excited states,\ + \ this section is null/empty.

      \n

      F) Spatial wave function

      \n

      The spatial\ + \ wave function in terms of the orbitals is now given. In general, the total number\ + \ of orbitals is given by-

      \n

      2*[no. spin-coupled PAIRs] + [no. unpaired]\ + \ + [no. DOCC]

      \n

      Whatever orbitals are needed, they must be entered in the\ + \ order: spin-coupled; then unpaired; then DOCC, as per the intended use. The\ + \ layout for each orbital is as follows. The first line defines the orbital basis\ + \ set (OBS):

      \n
        \n
      • Item 1. The number of atoms, NN, whose basis sets\ + \ make up the OBS.
      • \n
      • Item 2. List of NN atoms.
      • \n
      • Item 3. Total\ + \ number of AO's, NA.
      • \n
      \n

      There follow NA {AO address, coefficient\ + \ (FLOAT)}-pairs. The AO addresses lie within the OBS specified by the NN atoms\ + \ and in the order the atoms are listed. The scheme iterates until all orbitals\ + \ required by the above formula, based on items 3-5 of (A), are input.

      \n

      (G)\ + \ Derived basis functions

      \n

      DBFs are input using the same OBS format as\ + \ described in (F) for the main orbital types. The total number of DBFs is preempted\ + \ by item 12 of (A). See section 7 for more details.

      \n

      Section 5. Output

      \n

      Broadly, the output\ + \ of VALENCE is the VSVB wave function and its total energy. VALENCE first prints\ + \ the outcome of a 'guess' energy calculation, preceded by the nuclear repulsion\ + \ energy in the case of a molecule, optionally followed by an optimization run\ + \ with a progress update at each iteration. Each optimization step reports the\ + \ cumulative relaxation in kCal/Mol compared to the 'guess energy'. Also printed\ + \ is the relaxation obtained at that step divided by the convergence tolerance\ + \ to indicate how near the optimization is to convergence. Every energy calculation\ + \ or optimization step prints a file called 'orbitals' which contains the updated\ + \ orbitals together with the current total energy at the end. If spin-coupled\ \ orbitals are used with more than one spin-coupling, an additional file called\ \ 'nelecwfn' is produced, containing the updated spin-coupling weights.

      \n\ -

      Section 6. Examples

      \n

      The current\ - \ release includes many examples (see directory './examples/') chosen to illustrate\ - \ the main features and types of calculation that can currently be performed with\ - \ VALENCE, while also being of a convenient size for verifying correct execution.\ - \ The examples can be tested using the 'test_all' script and take less than five\ - \ minutes on a typical processor. In /examples/, simply type-

      \n

      ./test_all\ - \ valence

      \n

      In this section, five examples are described in detail.\ - \ Narrative text is contained within brackets where it is helpful to distinguish\ - \ it from the example input text. It is also helpful to note the following: the\ - \ magnitude of a linear weight can occasionally be greater than unity; the overall\ - \ sign of an orbital is arbitrary as the wave function is only determined to within\ - \ a phase; agreement between total energies from the same run on different hardware\ - \ is rarely greater than 10 places, and 6 places is more typical.

      \n
        \n\ -
      1. Beryllium atom
      2. \n
      \n

      This example uses two DOCC orbitals to model\ - \ the singlet-S ground state of beryllium, with electronic configuration, 1s^2\ - \ 2s^2, expanded over a basis set of three 's'-type functions. The variational\ - \ subspace (VS) of the first orbital consists of functions 1 and 3, with function\ - \ 1 as its unique degree-of-freedom (UDF). The second orbital's VS contains functions\ - \ 2 and 3, with 2 as the UDF. Thus, function 3 is the 'shared' basis. Other choices\ - \ exist (in fact there are two, accounting for symmetry), but this is the most\ - \ efficient choice given the chemical intuition that function 1 resembles a '1s'\ - \ orbital, function 2 a '2s' orbital, and so on, in accordance with the structure\ - \ of a typical atomic basis set. Since there are only DOCC orbitals involved,\ - \ this run optimizes a VSHF wave function.

      \n
      [counts and array dims]\n\
      -    \     1   1   0   0     2     4   2   0   3  17   0   0   1   0   1\n\n[run parameters]\n\
      -    \  16 16 16    3 3 100  0.0 0.0   1 2\n\n\n[geometry]\n   1   0.0  0.0  0.0\n\n\
      -    \n[basis set]\n  4.0  3\n0   8\n      2940.0000000              0.0006800    \
      -    \    \n       441.2000000              0.0052360        \n       100.5000000 \
      -    \             0.0266060        \n        28.4300000              0.0999930   \
      -    \     \n         9.1690000              0.2697020        \n         3.1960000\
      -    \              0.4514690        \n         1.1590000              0.2950740  \
      -    \      \n         0.1811000              0.0125870        \n0   8\n      2940.0000000\
      -    \             -0.0001230        \n       441.2000000             -0.0009660  \
      -    \      \n       100.5000000             -0.0048310        \n        28.4300000\
      -    \             -0.0193140        \n         9.1690000             -0.0532800  \
      -    \      \n         3.1960000             -0.1207230        \n         1.1590000\
      -    \             -0.1334350        \n         0.1811000              0.5307670  \
      -    \      \n0   1\n         0.0589000\n\n[orbitals]\n      1        1   2\n   1 \
      -    \   1.0   3    0.0\n      1        1   2\n   2    1.0   3    0.0\n
      \n\ -

      [A guess consisting of ones for the UDF and zeros elsewhere may be termed a\ - \ 'unit guess' by analogy with a unit matrix. The output to the screen is given\ - \ below.]

      \n
       guess energy in atomic units          -14.4746666438408660\n\
      -    \ orbital optimization                                                   \n\n\
      -    \ (full) first-order method                                              \n\n\
      -    \ cycle  orbital   relaxation(kCal)   (..per orb.)/tol                   \n  \
      -    \  1     1           -0.038504       -0.3850E+02\n    1     2          -36.147608\
      -    \       -0.3611E+05\n    2     1          -58.488652       -0.2234E+05\n    2\
      -    \     2          -60.233942       -0.1745E+04\n    3     1          -61.130090\
      -    \       -0.8961E+03\n    3     2          -61.228910       -0.9882E+02\n    4\
      -    \     1          -61.280549       -0.5164E+02\n    4     2          -61.286071\
      -    \       -0.5522E+01\n    5     1          -61.288965       -0.2894E+01\n    5\
      -    \     2          -61.289277       -0.3120E+00\n    6     1          -61.289441\
      -    \       -0.1637E+00\n    6     2          -61.289458       -0.1761E-01\n\n calculation\
      -    \ converged                                                  \n\n total energy\
      -    \ in atomic units          -14.5723376136726923\n
      \n

      [After six\ - \ cycles through the orbital list, the final energy (which matches the Hartree-Fock\ - \ energy) is printed. The 'orbitals' file looks like this:]

      \n
       \
      -    \     1    1   2\n   1    1.00065097   3   -0.00375468\n      1        1   2\n\
      -    \   2    0.48912818   3    0.58002975\n\n\n total energy in atomic units     \
      -    \        -14.5723376136726923\n converged to   0.10E-02 kCal/mol\n
      \n\ -

      [There is no 'nelecwfn' file with this run]

      \n
        \n
      1. H2O/VSHF/cc-VDZ
      2. \n\ -
      \n

      This example highlights chemically intuitive choices for the UDF, so\ - \ just the optimized wave function and energy are given.

      \n
        3 2\
      -    \    0 0 5    30 8 0    7 25 1    0 1 0    3\n\n\n  16 16 16    6 6 100  0.0 0.0\
      -    \   1 5\n\n\n  1   0.0000   0.0000   0.1271\n  2   0.0000   0.7580  -0.5085\n\
      -    \  2   0.0000  -0.7580  -0.5085 \n\n\n  8.0  5\n0   8\n    11720.0000000     \
      -    \         0.0007100        \n     1759.0000000              0.0054700        \n\
      -    \      400.8000000              0.0278370        \n      113.7000000         \
      -    \     0.1048000        \n       37.0300000              0.2830620        \n  \
      -    \     13.2700000              0.4487190        \n        5.0250000           \
      -    \   0.2709520        \n        1.0130000              0.0154580        \n0   8\n\
      -    \    11720.0000000             -0.0001600        \n     1759.0000000         \
      -    \    -0.0012630        \n      400.8000000             -0.0062670        \n  \
      -    \    113.7000000             -0.0257160        \n       37.0300000           \
      -    \  -0.0709240        \n       13.2700000             -0.1654110        \n    \
      -    \    5.0250000             -0.1169550        \n        1.0130000             \
      -    \ 0.5573680        \n0   1\n        0.3023000                     \n1   3\n  \
      -    \     17.7000000              0.0430180        \n        3.8540000           \
      -    \   0.2289130        \n        1.0460000              0.5087280        \n1   1\n\
      -    \        0.2753000                     \n\n  1.0   2\n0   3\n       13.0100000\
      -    \              0.0196850        \n        1.9620000              0.1379770   \
      -    \     \n        0.4446000              0.4781480        \n0   1\n        0.1220000\
      -    \                     \n\n\n\n\n    3 1 2 3         6\n   1    1.00085930   2\
      -    \    0.00438407   6    0.00072731   9    0.00346894\n  11    0.00045391  13  \
      -    \  0.00045392\n    3 1 2 3         8\n   2    0.08137627   5    0.30386789   6\
      -    \   -0.39873764   8    0.16245941\n   9   -0.27280445  10    0.40165595  11  \
      -    \  0.05882459  13   -0.02137198\n    3 1 2 3         8\n   2    0.08137642   5\
      -    \   -0.30386766   6   -0.39873750   8   -0.16245933\n   9   -0.27280444  11  \
      -    \ -0.02137131  12    0.40165620  13    0.05882437\n    3 1 2 3         6\n   2\
      -    \    0.44922797   3    0.56835690   6    0.25068561   9    0.21482539\n  11  \
      -    \ -0.03046886  13   -0.03046865\n    1 1         2\n   4    0.63677843   7   \
      -    \ 0.51530766   \n\n[ The total energy is:     -75.97812747 AU ]\n
      \n\ -

      Here, the UDF for the orbitals are as follows:\nOrbital UDF AO label\n\ - oxygen core: O 1s 1\nOH(a) bond: H(a) 1s 10\nOH(b) bond: H(b)\ - \ 1s 12\nSigma lone-pair: O 3s 3\nPi lone-pair: (O 2px 4)

      \n\ -

      Chemically sensible alternatives for the Sigma lone-pair UDF include the O2s\ - \ function. Different orbitals would be obtained with this choice but the same\ - \ energy. The Pi lone-pair has a different symmetry to the other orbitals as it\ - \ is perpendicular to the plane of the atoms. Since it is the only orbital of\ - \ its symmetry, the UDF issue is null (hence the parentheses). The in-plane orbitals\ - \ have Sigma symmetry.

      \n

      Note that the O 2,3py,z functions are not chemically\ - \ sensible UDF for the OH bonds. The atoms are placed in the y,z plane to simplify\ - \ the symmetry definitions, so the 2py,z functions are needed to direct hybridization\ +

      Section 6. Examples

      \n

      The current release includes many examples (see directory\ + \ './examples/') chosen to illustrate the main features and types of calculation\ + \ that can currently be performed with VALENCE, while also being of a convenient\ + \ size for verifying correct execution. The examples can be tested using the 'test_all'\ + \ script and take less than five minutes on a typical processor. In /examples/,\ + \ simply type-

      \n

      ./test_all valence

      \n

      In this section,\ + \ five examples are described in detail. Narrative text is contained within brackets\ + \ where it is helpful to distinguish it from the example input text. It is also\ + \ helpful to note the following: the magnitude of a linear weight can occasionally\ + \ be greater than unity; the overall sign of an orbital is arbitrary as the wave\ + \ function is only determined to within a phase; agreement between total energies\ + \ from the same run on different hardware is rarely greater than 10 places, and\ + \ 6 places is more typical.

      \n
        \n
      1. Beryllium atom
      2. \n
      \n

      This\ + \ example uses two DOCC orbitals to model the singlet-S ground state of beryllium,\ + \ with electronic configuration, 1s^2 2s^2, expanded over a basis set of three\ + \ 's'-type functions. The variational subspace (VS) of the first orbital consists\ + \ of functions 1 and 3, with function 1 as its unique degree-of-freedom (UDF).\ + \ The second orbital's VS contains functions 2 and 3, with 2 as the UDF. Thus,\ + \ function 3 is the 'shared' basis. Other choices exist (in fact there are two,\ + \ accounting for symmetry), but this is the most efficient choice given the chemical\ + \ intuition that function 1 resembles a '1s' orbital, function 2 a '2s' orbital,\ + \ and so on, in accordance with the structure of a typical atomic basis set. Since\ + \ there are only DOCC orbitals involved, this run optimizes a VSHF wave function.

      \n\ +
      [counts and array dims]\n     1   1   0   0     2     4   2   0   3\
      +    \  17   0   0   1   0   1\n\n[run parameters]\n  16 16 16    3 3 100  0.0 0.0\
      +    \   1 2\n\n\n[geometry]\n   1   0.0  0.0  0.0\n\n\n[basis set]\n  4.0  3\n0  \
      +    \ 8\n      2940.0000000              0.0006800        \n       441.2000000   \
      +    \           0.0052360        \n       100.5000000              0.0266060     \
      +    \   \n        28.4300000              0.0999930        \n         9.1690000  \
      +    \            0.2697020        \n         3.1960000              0.4514690    \
      +    \    \n         1.1590000              0.2950740        \n         0.1811000 \
      +    \             0.0125870        \n0   8\n      2940.0000000             -0.0001230\
      +    \        \n       441.2000000             -0.0009660        \n       100.5000000\
      +    \             -0.0048310        \n        28.4300000             -0.0193140  \
      +    \      \n         9.1690000             -0.0532800        \n         3.1960000\
      +    \             -0.1207230        \n         1.1590000             -0.1334350  \
      +    \      \n         0.1811000              0.5307670        \n0   1\n         0.0589000\n\
      +    \n[orbitals]\n      1        1   2\n   1    1.0   3    0.0\n      1        1 \
      +    \  2\n   2    1.0   3    0.0\n
      \n

      [A guess consisting of ones for\ + \ the UDF and zeros elsewhere may be termed a 'unit guess' by analogy with a unit\ + \ matrix. The output to the screen is given below.]

      \n
       guess energy\
      +    \ in atomic units          -14.4746666438408660\n orbital optimization       \
      +    \                                            \n\n (full) first-order method  \
      +    \                                            \n\n cycle  orbital   relaxation(kCal)\
      +    \   (..per orb.)/tol                   \n    1     1           -0.038504     \
      +    \  -0.3850E+02\n    1     2          -36.147608       -0.3611E+05\n    2     1\
      +    \          -58.488652       -0.2234E+05\n    2     2          -60.233942     \
      +    \  -0.1745E+04\n    3     1          -61.130090       -0.8961E+03\n    3     2\
      +    \          -61.228910       -0.9882E+02\n    4     1          -61.280549     \
      +    \  -0.5164E+02\n    4     2          -61.286071       -0.5522E+01\n    5     1\
      +    \          -61.288965       -0.2894E+01\n    5     2          -61.289277     \
      +    \  -0.3120E+00\n    6     1          -61.289441       -0.1637E+00\n    6     2\
      +    \          -61.289458       -0.1761E-01\n\n calculation converged            \
      +    \                                      \n\n total energy in atomic units     \
      +    \     -14.5723376136726923\n
      \n

      [After six cycles through the orbital\ + \ list, the final energy (which matches the Hartree-Fock energy) is printed. The\ + \ 'orbitals' file looks like this:]

      \n
            1    1   2\n   1   \
      +    \ 1.00065097   3   -0.00375468\n      1        1   2\n   2    0.48912818   3 \
      +    \   0.58002975\n\n\n total energy in atomic units             -14.5723376136726923\n\
      +    \ converged to   0.10E-02 kCal/mol\n
      \n

      [There is no 'nelecwfn'\ + \ file with this run]

      \n
        \n
      1. H2O/VSHF/cc-VDZ
      2. \n
      \n\ +

      This example highlights chemically intuitive choices for the UDF, so just the\ + \ optimized wave function and energy are given.

      \n
        3 2    0 0 5\
      +    \    30 8 0    7 25 1    0 1 0    3\n\n\n  16 16 16    6 6 100  0.0 0.0   1 5\n\
      +    \n\n  1   0.0000   0.0000   0.1271\n  2   0.0000   0.7580  -0.5085\n  2   0.0000\
      +    \  -0.7580  -0.5085 \n\n\n  8.0  5\n0   8\n    11720.0000000              0.0007100\
      +    \        \n     1759.0000000              0.0054700        \n      400.8000000\
      +    \              0.0278370        \n      113.7000000              0.1048000   \
      +    \     \n       37.0300000              0.2830620        \n       13.2700000  \
      +    \            0.4487190        \n        5.0250000              0.2709520     \
      +    \   \n        1.0130000              0.0154580        \n0   8\n    11720.0000000\
      +    \             -0.0001600        \n     1759.0000000             -0.0012630   \
      +    \     \n      400.8000000             -0.0062670        \n      113.7000000  \
      +    \           -0.0257160        \n       37.0300000             -0.0709240     \
      +    \   \n       13.2700000             -0.1654110        \n        5.0250000    \
      +    \         -0.1169550        \n        1.0130000              0.5573680       \
      +    \ \n0   1\n        0.3023000                     \n1   3\n       17.7000000  \
      +    \            0.0430180        \n        3.8540000              0.2289130     \
      +    \   \n        1.0460000              0.5087280        \n1   1\n        0.2753000\
      +    \                     \n\n  1.0   2\n0   3\n       13.0100000              0.0196850\
      +    \        \n        1.9620000              0.1379770        \n        0.4446000\
      +    \              0.4781480        \n0   1\n        0.1220000                   \
      +    \  \n\n\n\n\n    3 1 2 3         6\n   1    1.00085930   2    0.00438407   6 \
      +    \   0.00072731   9    0.00346894\n  11    0.00045391  13    0.00045392\n    3\
      +    \ 1 2 3         8\n   2    0.08137627   5    0.30386789   6   -0.39873764   8\
      +    \    0.16245941\n   9   -0.27280445  10    0.40165595  11    0.05882459  13  \
      +    \ -0.02137198\n    3 1 2 3         8\n   2    0.08137642   5   -0.30386766   6\
      +    \   -0.39873750   8   -0.16245933\n   9   -0.27280444  11   -0.02137131  12  \
      +    \  0.40165620  13    0.05882437\n    3 1 2 3         6\n   2    0.44922797   3\
      +    \    0.56835690   6    0.25068561   9    0.21482539\n  11   -0.03046886  13  \
      +    \ -0.03046865\n    1 1         2\n   4    0.63677843   7    0.51530766   \n\n\
      +    [ The total energy is:     -75.97812747 AU ]\n
      \n

      Here, the UDF\ + \ for the orbitals are as follows:\nOrbital UDF AO label\noxygen core:\ + \ O 1s 1\nOH(a) bond: H(a) 1s 10\nOH(b) bond: H(b) 1s 12\n\ + Sigma lone-pair: O 3s 3\nPi lone-pair: (O 2px 4)

      \n

      Chemically\ + \ sensible alternatives for the Sigma lone-pair UDF include the O2s function.\ + \ Different orbitals would be obtained with this choice but the same energy. The\ + \ Pi lone-pair has a different symmetry to the other orbitals as it is perpendicular\ + \ to the plane of the atoms. Since it is the only orbital of its symmetry, the\ + \ UDF issue is null (hence the parentheses). The in-plane orbitals have Sigma\ + \ symmetry.

      \n

      Note that the O 2,3py,z functions are not chemically sensible\ + \ UDF for the OH bonds. The atoms are placed in the y,z plane to simplify the\ + \ symmetry definitions, so the 2py,z functions are needed to direct hybridization\ \ of the oxygen valence electrons toward the hydrogens for both bonds. So choosing,\ \ say, 2py for one bond and 2pz for the other would yield unsymmetric bond orbitals.

      \n\

      Yet another alternative would be to hybridize the O2s,y,z (and/or the O3s,y,z)\ @@ -60322,11 +60314,11 @@ VALENCE-software/VALENCE: \ impact of multiple spin-couplings can be much greater than this, particularly\ \ in systems with multiple near-degenerate orbitals, such as aromatics. In benzene,\ \ the Kekule and Dewar structures correspond to different spin-couplings of the\ - \ six equivalent Pi electrons.

      \n

      Section\ - \ 7. Automatic input generation with vtools

      \n

      The previous sections describe\ - \ how the input to VALENCE can be generated 'by hand'. However, it is also possible\ + \ six equivalent Pi electrons.

      \n

      Section 7. Automatic input generation with vtools

      \n

      The previous sections describe how\ + \ the input to VALENCE can be generated 'by hand'. However, it is also possible\ \ to generate this input automatically using the 'vtools' software provided in\ \ this package. A description of the vtools command syntax is provided in the\ \ file, ./vtools/README.md.

      \n

      vtools uses the 'Model Kit' method for building\ @@ -60356,10 +60348,10 @@ VALENCE-software/VALENCE: \ for the first time), we recommend visualizing them in order to check that their\ \ form is reasonable from the chemical standpoint. To this end, we are working\ \ to incorporate a visualization capability directly into the vtools and expect\ - \ this to be available in the near future.

      \n

      Section\ - \ 8. How to make spin-coupled orbitals

      \n

      The following procedure is recommended.\ + \ this to be available in the near future.

      \n

      Section 8. How to make spin-coupled orbitals

      \n

      The following procedure is recommended.\ \ It is advisable to begin a pair of spin-coupled (SC) orbitals from the corresponding\ \ converged double-occupied (DOCC) orbital. So, first, choose the DOCC orbital\ \ of interest from a previously obtained optimized wave function. In a suitable\ @@ -60375,10 +60367,10 @@ VALENCE-software/VALENCE: \ is just a suggestion, but this has proved to be a reasonable choice. Execute\ \ an optimization run for the pair of SC orbitals, keeping the others fixed. If\ \ necessary, re-optimize, including any other orbitals that interact significantly\ - \ with the new SC pair.

      \n

      Section\ - \ 9. How to use derived basis functions (DBF)

      \n

      As mentioned in section\ + \ with the new SC pair.

      \n

      Section 9. How to use derived basis functions (DBF)

      \n

      As mentioned in section\ \ 2, VALENCE allows the user to define combinations of the atomic basis functions\ \ to form new functions over which to expand the electronic orbitals. A typical\ \ use of this feature is to symmetry-adapt the basis set to yield more convenient\ @@ -60457,19 +60449,18 @@ VALENCE-software/VALENCE: \ 0.00106951 16 -0.99531842 17 -0.02391508 24 -0.00095836\n 25 \ \ 0.00374769 27 0.00374779 30 0.00204220 0 0.00159441\n\n 2\ \ 1 2 2\n 6 0.60840187 21 -0.60840187\n 2 1 2\ - \ 2\n 6 0.87759376 21 0.87759376\n\n

    \n

    Section\ - \ 10. Acknowledgements

    \n

    This work was supported by Argonne Leadership\ - \ Computing Facility, which is a DOE Office of Science User Facility supported\ - \ under Contract DE-AC02-06CH11357.\nThe name, 'VALENCE', was chosen in honor\ - \ of the famous book by Charles Coulson, an early pioneer of valence bond theory.

    \n\ -

    Section 11. Contact information

    \n\ -

    Please feel free to send questions/comments to any/all members of 'The VALENCE\ - \ Group, at Argonne':

    \n

    Graham D. Fletcher\nComputational Science Division\n\ - Argonne National Laboratory\nLemont, IL, USA\n\n

    Section 10. Acknowledgements

    \n

    This\ + \ work was supported by Argonne Leadership Computing Facility, which is a DOE\ + \ Office of Science User Facility supported under Contract DE-AC02-06CH11357.\n\ + The name, 'VALENCE', was chosen in honor of the famous book by Charles Coulson,\ + \ an early pioneer of valence bond theory.

    \n

    Section 11.\ + \ Contact information

    \n

    Please feel free to send questions/comments to any/all members\ + \ of 'The VALENCE Group, at Argonne':

    \n

    Graham D. Fletcher\nComputational\ + \ Science Division\nArgonne National Laboratory\nLemont, IL, USA\ngfletcher@anl.gov

    \n

    Murat Keceli\nComputational Science Division\n\ Argonne National Laboratory\nLemont, IL, USA\nkeceli@anl.gov

    \n

    Colleen Bertoni\nArgonne Leadership Computing Facility\n\ @@ -61409,8 +61400,8 @@ VowpalWabbit/vowpal_wabbit: of machine learning with techniques such as online, hashing, allreduce, reductions, learning2search, active, and interactive learning. ' filenames: - - singularity/Singularity.debian-unstable-i386 - singularity/Singularity.debian-unstable-amd64 + - singularity/Singularity.debian-unstable-i386 full_name: VowpalWabbit/vowpal_wabbit latest_release: 9.9.0 readme: '

    ' - stargazers_count: 8306 + stargazers_count: 8310 subscribers_count: 349 topics: - c-plus-plus @@ -61515,7 +61506,7 @@ VowpalWabbit/vowpal_wabbit: - active-learning - learning-to-search - cpp - updated_at: 1698618098.0 + updated_at: 1699036543.0 WIPACrepo/monitoring-scripts: data_format: 2 description: Tools for monitoring HTCondor and other things @@ -61523,15 +61514,14 @@ WIPACrepo/monitoring-scripts: - Singularity full_name: WIPACrepo/monitoring-scripts latest_release: 0.3.0 - readme: '

    monitoring-scripts

    + readme: '

    monitoring-scripts

    Some scripts for sending data to ES, or plotting it, or other misc activities.

    ' stargazers_count: 0 - subscribers_count: 4 + subscribers_count: 6 topics: [] updated_at: 1635282516.0 WalesGenePark/NanoSeqQC: @@ -62638,7 +62628,7 @@ YoushaaMurhij/FMFNet: \ Youshaa and Yudin, Dmitry},\n booktitle={2022 International Joint Conference\ \ on Neural Networks (IJCNN)},\n pages={1--8},\n year={2022},\n organization={IEEE}\n\ }\n
    \n" - stargazers_count: 36 + stargazers_count: 37 subscribers_count: 2 topics: - deep-learning @@ -62646,7 +62636,7 @@ YoushaaMurhij/FMFNet: - pytorch - tracking - computer-vision - updated_at: 1685825103.0 + updated_at: 1696746676.0 ZhangZhenmiao/metagenome_assembly: data_format: 2 description: null @@ -69089,29 +69079,29 @@ apptainer/singularity: project to the Linux Foundation. This repo has been persisted as a snapshot right before the changes. filenames: - - examples/opensuse/Singularity - - examples/debian/Singularity - - examples/scientific/Singularity - - examples/multistage/Singularity - - examples/instances/Singularity - - examples/busybox/Singularity - - examples/scratch/Singularity.alpine + - e2e/testdata/Singularity + - examples/ubuntu/Singularity + - examples/self/Singularity + - examples/library/Singularity - examples/scratch/Singularity.busybox - - examples/arch/Singularity - - examples/centos-arm64/Singularity - - examples/apps/Singularity - - examples/apps/Singularity.cowsay + - examples/scratch/Singularity.alpine + - examples/asciinema/Singularity - examples/sle/Singularity - - examples/ubuntu/Singularity - examples/shub/Singularity - examples/docker/Singularity + - examples/busybox/Singularity + - examples/multistage/Singularity + - examples/opensuse-arm64/Singularity - examples/centos/Singularity + - examples/scientific/Singularity + - examples/instances/Singularity + - examples/centos-arm64/Singularity + - examples/opensuse/Singularity + - examples/apps/Singularity + - examples/apps/Singularity.cowsay + - examples/arch/Singularity - examples/raspbian/Singularity - - examples/opensuse-arm64/Singularity - - examples/asciinema/Singularity - - examples/library/Singularity - - examples/self/Singularity - - e2e/testdata/Singularity + - examples/debian/Singularity full_name: apptainer/singularity latest_release: v3.8.7 readme: '

    SingularityFitHiChIP

    + readme: '

    FitHiChIP

    Developers: Sourya Bhattacharyya, Ferhat Ay

    @@ -71174,8 +71164,8 @@ ay-lab/FitHiChIP:

    https://ay-lab.github.io/FitHiChIP/

    -

    Citation

    +

    Citation

    FitHiChIP is now published at Nature Communications (https://www.nature.com/articles/s41467-019-11950-y)

    @@ -71187,18 +71177,17 @@ ay-lab/FitHiChIP: Nature Communications, Vol 10, No 4221, 2019, DOI: https://doi.org/10.1038/s41467-019-11950-y

    -

    Data repository

    +

    Data + repository

    All the results in FitHiChIP, like the significant loops, HiChIP peak calling, performance analysis is now available in Zenodo

    https://doi.org/10.5281/zenodo.3255048

    -

    Release notes - Version 11.0 (December - 2022)

    +

    Release notes - Version 11.0 + (December 2022)

    1. FitHiChIP now support HiChIP interactions in .hic and .cool / .mcool
         formats, in addition to the earlier formats.
    @@ -71219,17 +71208,17 @@ ay-lab/FitHiChIP:
     
         

    For the earlier release notes, please check the file Release_Notes.txt

    -

    Utility scripts for the manuscript

    +

    Utility scripts for the manuscript

    Check the folder *UtilScript* and corresponding README file for the
         links to various utility scripts used to generate the figures in this manuscript.
     
         
    -

    Contact

    +

    Contact

    Please use the GitHub issues page for reporting any issues / suggestions (recommended).

    @@ -71248,13 +71237,13 @@ ay-lab/FitHiChIP: ' - stargazers_count: 26 + stargazers_count: 30 subscribers_count: 5 topics: - fithic - hichip - hic-pro - updated_at: 1675360361.0 + updated_at: 1696496761.0 aymeric75/latplan: data_format: 2 description: null @@ -75237,8 +75226,8 @@ bhattlab/bhattlab_workflows: description: Computational workflows for metagenomics tasks, by the Bhatt lab filenames: - singularity/Singularity.align - - singularity/Singularity.example_recipe - singularity/Singularity.plotting + - singularity/Singularity.example_recipe full_name: bhattlab/bhattlab_workflows latest_release: v1.01 readme: "

    -

    Install

    +

    Install

    If you just want to install bali-phy, please visit the release page. If you want to compile BAli-phy from source, the quick start instructions are below.

    -

    Compiling

    +

    Compiling

    You will need a C++ compiler that understands C++20.

    @@ -78794,9 +78783,8 @@ bredelings/BAli-Phy: -

    Install - Prerequisites

    +

    Install + Prerequisites

    On Ubuntu, you can use apt-get:

    @@ -78820,9 +78808,9 @@ bredelings/BAli-Phy:
    -

    The meson version needs to be at least 1.0. +

    The meson version needs to be at least 1.1. - If your distribution provides a version of meson that is less than 1.0, + If your distribution provides a version of meson that is less than 1.1, then you may need to install meson through the python package manager "pip" or "pip3":

    @@ -78835,8 +78823,8 @@ bredelings/BAli-Phy: -

    Build BAli-Phy

    +

    Build + BAli-Phy

    This will build the latest unreleased beta version of BAli-Phy, which fixes some memory issues in 3.6. There are some changes to the model language. Check @@ -78846,7 +78834,7 @@ bredelings/BAli-Phy: cd BAli-Phy - meson build --prefix=$HOME/Applications/bali-phy + meson setup build --prefix=$HOME/Applications/bali-phy ninja -C build install @@ -78854,18 +78842,16 @@ bredelings/BAli-Phy: -

    Adding +

    Adding bali-phy to your $PATH -

    +

    In order to run the installed software, you should add bali-phy to your $PATH.

    -

    Installed - locations

    +

    Installed + locations

    If you installed in $HOME/Applications/bali-phy/ as recommended above, then files will be in:

    @@ -78914,9 +78900,8 @@ bredelings/BAli-Phy: -

    Further - Documentation

    +

    Further + Documentation