diff --git a/.gitignore b/.gitignore index 618182f..de4a33c 100644 --- a/.gitignore +++ b/.gitignore @@ -1,5 +1,7 @@ **__pycache__/ **.DS_Store +**.tox/ +**.pytest_cache/ build/ rholearn.egg-info @@ -9,7 +11,7 @@ rholearn.egg-info example/rholearn-aims-tutorial/part-1-dft/data example/rholearn-aims-tutorial/part-2-ml/checkpoint example/rholearn-aims-tutorial/part-2-ml/evaluation -example/rholearn-aims-tutorial/part-2-ml/logs +example/rholearn-aims-tutorial/part-2-ml/outputs tests/rholearn/generate_example_data/*/data tests/rholearn/generate_example_data/*/processed_data diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 0000000..d572b6c --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1,2 @@ +include rholearn/options/*.yaml +exclude tox.ini \ No newline at end of file diff --git a/README.md b/README.md index c9d0377..19c0063 100644 --- a/README.md +++ b/README.md @@ -43,22 +43,28 @@ Leveraging the speed- and memory-efficient operations of `torch`, and using buil ### Installing `rholearn` -With a working `conda` installation, install as follows: +With a working `conda` installation, first set up an environment: ```bash -git clone https://github.com/lab-cosmo/rholearn -cd rholearn -conda env create --file install/environment.yaml +conda create -n rho python==3.11 conda activate rho -./install/extra-pip-packages.sh -pip install . +``` +Then clone and install `rholearn`: +```bash +git clone https://github.com/lab-cosmo/rholearn.git +cd rholearn +# Specify CPU-only torch +pip install --extra-index-url https://download.pytorch.org/whl/cpu . ``` -Run a few (currently limited) tests on loss functions with: `pytest tests/rholearn/loss.py` +Running `tox` from the top directory will run linting and formatting. +To run some tests (currently limited to testing `rholearn.loss`), run `pytest tests/rholearn/loss.py`. ### Installing `FHI-aims` For generating reference data, using the `aims_interface` of `rholearn`, a working installation of **`FHIaims >= 240926`** is required. FHI-aims is not open source but is free for academic use. Follow the instructions on their website [fhi-aims.org/get-the-code](https://fhi-aims.org/get-the-code/) to get and build the code. The end result should be an executable, compiled for your specific system. +There are also useful tutorials on the basics of running `FHI-aims` [here](https://fhi-aims-club.gitlab.io/tutorials/basics-of-running-fhi-aims/). + ### Basic usage @@ -67,19 +73,16 @@ User defined settings are specified in settings modules that are locally importe Basic usage is as follows: ```python +# Specify user options "dft-options.yaml", "hpc-options.yaml", and "ml-options.yaml" +# ... +# then: import rholearn -# User settings -from dft_settings import DFT_SETTINGS -from hpc_settings import HPC_SETTINGS -from ml_settings import ML_SETTINGS # training settings -from net import NET # custom NN architecture - # Train a model -rholearn.train(DFT_SETTINGS, ML_SETTINGS, NET) +rholearn.train() # Evaluate -rholearn.eval(DFT_SETTINGS, ML_SETTINGS, HPC_SETTINGS) +rholearn.eval() ``` -**Tutorial:** for a more in-depth walkthrough of the functionality, see this [tutorial](example/rholearn-aims-tutorial/) on data generation using `FHI-aims` and model training using `rholearn`. +**Tutorial:** for a more in-depth walkthrough of the functionality, see this [tutorial](example/rholearn-aims-tutorial/README.md) on data generation using `FHI-aims` and model training using `rholearn`. diff --git a/example/rholearn-aims-tutorial/README.md b/example/rholearn-aims-tutorial/README.md new file mode 100644 index 0000000..7f0ec95 --- /dev/null +++ b/example/rholearn-aims-tutorial/README.md @@ -0,0 +1,19 @@ +# Tutorial: predicting electron densities with `rholearn` and `FHI-aims` + +## Overview + +This tutorial follows two parts: 1) data generation with `FHI-aims` and 2) model training with `rholearn`. Follow the instructions in the README files in subdirectories [`part-1-dft`](part-1-dft/README.md) and [`part-2-ml`](part-2-ml/README.md). The data used is 128-molecule subset of the QM7 database that contain atom types H, C, O, N. + +First, data is generated with `FHI-aims` in a two step process: a) converging SCF calculations to compute the self consistent electron density for each frame, then b) decomposing the electron density scalar field onto a fitted basis set. + +Second, the reference data output from the first step, in the form of fitting coefficients, projections, and overlap matrices, form the dataset for training a machine learning model. In `rholearn`, arbitrary descriptor-based equivariant neural networks can be used to learn the mapping from nuclear coordinates to basis set expansion coefficients. + +Typically, the descriptor is an equivariant power spectrum (or $\lambda$ -SOAP), which is passed through a linear layer or small multi-layer perceptron to transform it into a vector of predicted coefficients. A model is trained iteratively over a number of epochs, optimizing the NN weights by backpropagation and gradient descent. + +## Supporting notebooks + +Some basic and optional extras for each section of each tutorial README is provided in jupyter notebooks of the same name. These are intended to aid visualization and inspection of outputs. + +## Setup + +Follow the `rholearn` and `FHI-aims` installation instructions in the README of the main repository, [here](../../README.md). diff --git a/example/rholearn-aims-tutorial/part-1-dft/README.md b/example/rholearn-aims-tutorial/part-1-dft/README.md index e9959e6..1150b09 100644 --- a/example/rholearn-aims-tutorial/part-1-dft/README.md +++ b/example/rholearn-aims-tutorial/part-1-dft/README.md @@ -2,42 +2,45 @@ ## 1.0: TLDR of requried commands -After modifying the appropriate user-settings files, the commands needed to generate data for training a model are below. For a full explanation of each, read on to the following sections. +After modifying the user options in `dft-options.yaml` and `hpc-options.yaml`, the commands needed to generate data for training a model are below. For a full explanation of each, read on to the following sections. ```bash -# Modify dft_settings.py and hpc_settings.py as appropriate +# Modify dft-options.yaml and hpc-options.yaml as appropriate # ... # Run SCF -python -c 'from rholearn.aims_interface import scf; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; scf.run_scf(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import scf; scf.run_scf()' # Process SCF -python -c 'from rholearn.aims_interface import scf; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; scf.process_scf(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import scf; scf.process_scf()' # Setup RI -python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.set_up_ri_fit_sbatch(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.set_up_ri_fit_sbatch()' # Run RI -python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.run_ri_fit(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.run_ri_fit()' # Process RI -python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.process_ri_fit(DFT_SETTINGS, HPC_SETTINGS)' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.process_ri_fit()' + +# Optional: for a consistency check +python -c 'from rholearn.aims_interface import ri_rebuild; ri_rebuild.run_ri_rebuild()' ``` -## 1.1: Specify DFT and HPC settings +## 1.1: Specify DFT and HPC options -Inspect the file `dft_settings.py` and edit the variables found there specific for your set up. `FRAME_IDXS` can be edited, though in the interest of brevity of the demonstration this can left alone. +Inspect the file `dft-options.yaml` and edit the variables found there, specific for your set up. -You can also inspect the default DFT settings, which can be printed with: +You can also inspect the default DFT options, which can be printed with: ```python import pprint -from rholearn.settings.defaults import dft_defaults +from rholearn.options import get_defaults -pprint.pprint(dft_defaults.DFT_DEFAULTS) +pprint.pprint(get_defaults("dft")) ``` -Any of these can be modified by specification in the local file `dft_settings.py`. +Any of these can be modified by specification in the local file `dft-options.yaml`. -**Note**: the settings in `hpc_settings.py` will also need to be changed, depending on your cluster. The way that `rholearn.aims_interface` creates run scripts for HPC resources has only been tested on a handful of clusters, all with slurm schedulers. It is certainly not general and may require some hacking if not compatible with your systems. The `"load_modules"` and `"export_vars"` attempt to allows generic loading of modules and exporting of environment variables, respectively, but something may be missing. +**Note**: the options in `hpc-options.yaml` will also need to be changed, depending on your cluster. The way that `rholearn.aims_interface` creates run scripts for HPC resources has only been tested on a handful of clusters, all with slurm schedulers. It is not completely general and may require some hacking if not compatible with your systems. The `"LOAD_MODULES"` and `"EXPORT_VARIABLES"` attempt to allows generic loading of modules and exporting of environment variables, respectively, but something may be missing. ## 1.2: Converge SCF @@ -45,13 +48,11 @@ Run the SCF procedure. This submits a parallel array of SCF calculations for eac ```python from rholearn.aims_interface import scf -from dft_settings import DFT_SETTINGS -from hpc_settings import HPC_SETTINGS -scf.run_scf(DFT_SETTINGS, HPC_SETTINGS) +scf.run_scf() # Alternatively: a one-liner for the command line -python -c 'from rholearn.aims_interface import scf; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; scf.run_scf(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import scf; scf.run_scf();' ``` After the calculation has finished, the run directory for each structure contains the following files: @@ -62,26 +63,25 @@ raw/ # Raw data directory ├── control.in # Input control file for FHI-aims SCF step ├── cube_001_total_density.cube # Cube file containing total electron density ├── D_spin_01_kpt_000001.csc # Density matrix restart file - ├── dft_settings.py # Copy of python script with DFT settings + ├── dft-options.yaml # Copy of DFT options ├── geometry.in # Input file with atomic coordinates and species + ├── hpc-options.yaml # Copy of HPC options └── slurm_*.out # Output file from SLURM job scheduler └── 1/ ... ``` -The calculation has (hopefully) converged to the SCF solution for the given input settings, and saved the converged solution to the checkpoint density matrix file `D_*.csc`. +The calculation has (hopefully) converged to the SCF solution for the given input options, and saved the converged solution to the checkpoint density matrix file `D_*.csc`. Now process the SCF outputs - this essentially just parses `aims.out` to extracts various information and pickles it to file `calc_info.pickle`. ```python from rholearn.aims_interface import scf -from dft_settings import DFT_SETTINGS -from hpc_settings import HPC_SETTINGS -scf.process_scf(DFT_SETTINGS) +scf.process_scf() # Alternatively: a one-liner for the command line -python -c 'from rholearn.aims_interface import scf; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; scf.process_scf(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import scf; scf.process_scf()' ``` In the supporting notebook [part-1-dft](./part-1-dft.ipynb), SCF convergence can be checked and reference SCF electron densitites visualised. @@ -97,25 +97,21 @@ Now RI fitting can be performed. In `FHI-aims`, the following steps are executed First, **create the input files** for the RI calculation. ```python from rholearn.aims_interface import ri_fit -from dft_settings import DFT_SETTINGS -from hpc_settings import HPC_SETTINGS -ri_fit.set_up_ri_fit_sbatch(DFT_SETTINGS, HPC_SETTINGS) +ri_fit.set_up_ri_fit_sbatch() # Alternatively: a one-liner for the command line -python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.set_up_ri_fit_sbatch(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.set_up_ri_fit_sbatch()' ``` Next, **run the RI fitting** procedure. ```python from rholearn.aims_interface import ri_fit -from dft_settings import DFT_SETTINGS -from hpc_settings import HPC_SETTINGS -ri_fit.run_ri_fit(DFT_SETTINGS, HPC_SETTINGS) +ri_fit.run_ri_fit() # Alternatively: a one-liner for the command line -python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.run_ri_fit(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.run_ri_fit()' ``` After the calculation has completed, the directory structure looks like: @@ -127,8 +123,9 @@ raw/ # Raw data directory ├── basis_info.out # The RI basis set definition ├── control.in # Input control file for FHI-aims RI step ├── D_*.csc # Symlink to the density matrix restart file - ├── dft_settings.py # Copy of python script with DFT settings + ├── dft-options.yaml # Copy DFT options ├── geometry.in # Input file with atomic coordinates and species + ├── hpc-options.yaml # Copy HPC options ├── partition_tab.out # Output file with partitioning information ├── rho_rebuilt_ri.out # Reconstructed electron density from RI fitting ├── rho_scf.out # Electron density from SCF calculation @@ -147,13 +144,11 @@ Finally, **process the RI outputs**. ```python from rholearn.aims_interface import ri_fit -from dft_settings import DFT_SETTINGS -from hpc_settings import HPC_SETTINGS -ri_fit.process_ri_fit(DFT_SETTINGS, HPC_SETTINGS) +ri_fit.process_ri_fit() # Alternatively: a one-liner for the command line -python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.process_ri_fit(DFT_SETTINGS, HPC_SETTINGS)' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.process_ri_fit()' ``` This creates a set of subdirectories, one for each frame, containing the following processed data: @@ -172,4 +167,19 @@ processed/ # Processed data directory ... ``` -The processed data contained in `processed/`, along with the `.xyz` file in `data/`, will be used as the reference data to train a surrogate model in the next step. +The processed data contained in `processed/`, along with the `.xyz` file in `data/`, will be used as the reference data to train a surrogate model in the next step, the instructions for which can be found in [the next README](../part-2-ml/README.md). + +## 1.4: [Optional] Check the rebuild consistency + +This step isn't required to generate data, but can be used as a consistency check. One can take the vector of RI coefficients `ri_restart_coeffs.out` and perform an RI rebuild calculation in `FHI-aims`. The field constructed should be exactly equivalent to the field `rho_rebuilt_ri.out` output in the RI step above. + +```python +from rholearn.aims_interface import ri_fit + +ri_fit.process_ri_fit() + +# Alternatively: a one-liner for the command line +python -c 'from rholearn.aims_interface import ri_rebuild; ri_rebuild.run_ri_rebuild()' +``` + +One can check this consistency in the [supporting notebook](part-1-dft.ipynb). \ No newline at end of file diff --git a/example/rholearn-aims-tutorial/part-1-dft/data/qm7.xyz b/example/rholearn-aims-tutorial/part-1-dft/data/qm7.xyz deleted file mode 100644 index a993c30..0000000 --- a/example/rholearn-aims-tutorial/part-1-dft/data/qm7.xyz +++ /dev/null @@ -1,120625 +0,0 @@ -5 -Properties=species:S:1:pos:R:3 energy=-417.96 pbc="F F F" -C 0.99826000 -0.00246000 -0.00436000 -H 2.09021000 -0.00243000 0.00414000 -H 0.63379000 1.02686000 0.00414000 -H 0.62704000 -0.52773000 0.87811000 -H 0.64136000 -0.50747000 -0.90540000 -8 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2.27481000 -0.52511000 +H 0.67522000 0.91164000 -0.00975000 +H 0.53119000 -0.62190000 0.52508000 +H 2.67571000 -0.02024000 1.15011000 +H 2.84256000 -2.27830000 -0.35799000 +H 4.63522000 -1.48327000 -2.09884000 +H 4.65401000 1.03559000 -2.13844000 diff --git a/example/rholearn-aims-tutorial/part-1-dft/dft-options.yaml b/example/rholearn-aims-tutorial/part-1-dft/dft-options.yaml new file mode 100644 index 0000000..3afc326 --- /dev/null +++ b/example/rholearn-aims-tutorial/part-1-dft/dft-options.yaml @@ -0,0 +1,11 @@ +# Absolute path to the top directory where FHI-aims output data will be stored +DATA_DIR: /path/to/rholearn/example/rholearn-aims-tutorial/part-1-dft/data + +# Absolute path to .xyz file containing the whole dataset +XYZ: /path/to/rholearn/example/rholearn-aims-tutorial/part-1-dft/data/qm7_16.xyz + +# The FHI-aims run command, including absolute path to aims executable +AIMS_COMMAND: "srun /path/to/aims.x < control.in > aims.out" + +# Absolute path to species defaults directory +SPECIES_DEFAULTS: /path/to/rholearn/example/rholearn-aims-tutorial/part-1-dft/species_defaults/light/default \ No newline at end of file diff --git a/example/rholearn-aims-tutorial/part-1-dft/dft_settings.py b/example/rholearn-aims-tutorial/part-1-dft/dft_settings.py deleted file mode 100644 index bef974d..0000000 --- a/example/rholearn-aims-tutorial/part-1-dft/dft_settings.py +++ /dev/null @@ -1,37 +0,0 @@ -""" -User settings for running DFT and RI procedures in FHI-aims. Use this file to overwrite -settings found in :py:mod:`rholearn.settings.defaults.dft_defaults`. - -For global variables that are dictionaries, the user settings are used to 'update' the -defaults - thus only overwriting the keys that are present in the user settings. - -Any variables defined here must be included in the final dictionary `DFT_SETTINGS` at -the end of this file. -""" - -# Absolute path to the top directory where FHI-aims output data will be stored -DATA_DIR = "path/to/example/rholearn-aims-tutorial/part-1-dft/data" - -# Absolute path to .xyz file containing dataset -XYZ = "path/to/frames.xyz" - -# List of frame indices for the above dataset to compute reference data for -FRAME_IDXS = list(range(32)) - -# The FHI-aims run command, including absolute path to aims executable -AIMS_COMMAND = "srun /path/to/aims.x < control.in > aims.out" - -# Absolute path to species defaults directory -SPECIES_DEFAULTS = "/path/to/species_defaults/light/default" - -# Other user settings here: -# ... - -# Final dictionary of DFT settings -DFT_SETTINGS = { - "DATA_DIR": DATA_DIR, - "XYZ": XYZ, - "FRAME_IDXS": FRAME_IDXS, - "AIMS_COMMAND": AIMS_COMMAND, - "SPECIES_DEFAULTS": SPECIES_DEFAULTS, -} \ No newline at end of file diff --git a/example/rholearn-aims-tutorial/part-1-dft/hpc-options.yaml b/example/rholearn-aims-tutorial/part-1-dft/hpc-options.yaml new file mode 100644 index 0000000..f46b4b9 --- /dev/null +++ b/example/rholearn-aims-tutorial/part-1-dft/hpc-options.yaml @@ -0,0 +1,21 @@ +# Slurm parameters for the HPC submission script +SLURM_PARAMS: + job-name: "qm7" + nodes: 1 + time: "00:15:00" + mem-per-cpu: 0 + partition: "jobs" + ntasks-per-node: 18 + +# Modules to load in the HPC submission script, i.e. "module load X" +LOAD_MODULES: + - "intel" + - "intel-mpi" + - "intel-mkl" + +# Environment variables to export in the HPC submission script, i.e. "export X" +EXPORT_VARIABLES: + - "OMP_NUM_THREADS=1" + - "MKL_DYNAMIC=FALSE" + - "MKL_NUM_THREADS=1" + - "I_MPI_FABRICS=shm" \ No newline at end of file diff --git a/example/rholearn-aims-tutorial/part-1-dft/hpc_settings.py b/example/rholearn-aims-tutorial/part-1-dft/hpc_settings.py deleted file mode 100644 index e76397d..0000000 --- a/example/rholearn-aims-tutorial/part-1-dft/hpc_settings.py +++ /dev/null @@ -1,35 +0,0 @@ -""" -Settings for running calculations on HPC clusters. - -Any variables defined here must be included in the final dictionary `HPC_SETTINGS` at -the end of this file. -""" - -# Slurm scheduler parameters -SLURM_PARAMS = { - "job-name": "qm7", - "nodes": 1, - "time": "00:15:00", - "mem-per-cpu": 0, - "partition": "jobs", - "ntasks-per-node": 18, -} - -# Cluster settings to include in run scripts -HPC = { - "load_modules": [ # modules to load, i.e. "module load X" - "intel", "intel-mpi", "intel-mkl" - ], - "export_vars": [ # environment variables to export, i.e. "export X" - "OMP_NUM_THREADS=1", - "MKL_DYNAMIC=FALSE", - "MKL_NUM_THREADS=1", - "I_MPI_FABRICS=shm", - ], -} - -# Final dictionary of HPC settings -HPC_SETTINGS = { - "SLURM_PARAMS": SLURM_PARAMS, - "HPC": HPC, -} \ No newline at end of file diff --git a/example/rholearn-aims-tutorial/part-1-dft/part-1-dft.ipynb b/example/rholearn-aims-tutorial/part-1-dft/part-1-dft.ipynb index 8450fa0..09df4a3 100644 --- a/example/rholearn-aims-tutorial/part-1-dft/part-1-dft.ipynb +++ b/example/rholearn-aims-tutorial/part-1-dft/part-1-dft.ipynb @@ -9,7 +9,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -21,8 +21,10 @@ " \n", "from rholearn.utils import cube, system\n", "from rholearn.utils.io import unpickle_dict\n", + "from rholearn.options import get_options\n", "\n", - "from dft_settings import *" + "dft_options = get_options(\"dft\")\n", + "dft_options" ] }, { @@ -32,7 +34,8 @@ "outputs": [], "source": [ "# Display the nuclear geometries with chemiscope\n", - "frames = system.read_frames_from_xyz(XYZ, FRAME_IDXS)\n", + "frames = system.read_frames_from_xyz(dft_options[\"XYZ\"])\n", + "frame_idxs = range(len(frames))\n", "chemiscope.show(system.chemfiles_frame_to_ase_frame(frames), mode=\"structure\")" ] }, @@ -45,21 +48,7 @@ }, { "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Run SCF\n", - "from rholearn.aims_interface import scf\n", - "from dft_settings import DFT_SETTINGS\n", - "from hpc_settings import HPC_SETTINGS\n", - "\n", - "scf.run_scf(DFT_SETTINGS, HPC_SETTINGS)" - ] - }, - { - "cell_type": "code", - "execution_count": 4, + "execution_count": 6, "metadata": {}, "outputs": [], "source": [ @@ -67,7 +56,7 @@ "scf_dir = lambda A: f\"data/raw/{A}\"\n", "\n", "not_conv = []\n", - "for A in FRAME_IDXS:\n", + "for A in frame_idxs:\n", " path = join(scf_dir(A), \"aims.out\")\n", " if not exists(path):\n", " not_conv.append(A)\n", @@ -81,26 +70,12 @@ }, { "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Process SCF\n", - "from rholearn.aims_interface import scf\n", - "from dft_settings import DFT_SETTINGS\n", - "from hpc_settings import HPC_SETTINGS\n", - "\n", - "scf.process_scf(DFT_SETTINGS)" - ] - }, - { - "cell_type": "code", - "execution_count": 5, + "execution_count": 7, "metadata": {}, "outputs": [], "source": [ "# Confirm again all SCF calculations have converged via the parsed aims.out files\n", - "for A in FRAME_IDXS:\n", + "for A in frame_idxs:\n", " calc_info = unpickle_dict(join(scf_dir(A), \"calc_info.pickle\"))\n", " assert calc_info[\"scf\"][\"converged\"]" ] @@ -131,35 +106,7 @@ }, { "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Set up RI\n", - "from rholearn.aims_interface import ri_fit\n", - "from dft_settings import DFT_SETTINGS\n", - "from hpc_settings import HPC_SETTINGS\n", - "\n", - "ri_fit.set_up_ri_fit_sbatch(DFT_SETTINGS, HPC_SETTINGS)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Run RI\n", - "from rholearn.aims_interface import ri_fit\n", - "from dft_settings import DFT_SETTINGS\n", - "from hpc_settings import HPC_SETTINGS\n", - "\n", - "ri_fit.run_ri_fit(DFT_SETTINGS, HPC_SETTINGS)" - ] - }, - { - "cell_type": "code", - "execution_count": 6, + "execution_count": 8, "metadata": {}, "outputs": [], "source": [ @@ -167,7 +114,7 @@ "ri_dir = lambda A: f\"data/raw/{A}/edensity\"\n", "\n", "not_finished = []\n", - "for A in FRAME_IDXS:\n", + "for A in frame_idxs:\n", " path = join(ri_dir(A), \"aims.out\")\n", " if not exists(path):\n", " not_conv.append(A)\n", @@ -179,20 +126,6 @@ "assert len(not_finished) == 0, f\"RI not finished for {not_finished}\"" ] }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Process RI\n", - "from rholearn.aims_interface import ri_fit\n", - "from dft_settings import DFT_SETTINGS\n", - "from hpc_settings import HPC_SETTINGS\n", - "\n", - "ri_fit.process_ri_fit(DFT_SETTINGS, HPC_SETTINGS)" - ] - }, { "cell_type": "code", "execution_count": null, @@ -208,7 +141,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 11, "metadata": {}, "outputs": [], "source": [ @@ -274,7 +207,7 @@ "source": [ "# Calculate the normalised MAE, averaged over all structures\n", "nmaes = []\n", - "for A in FRAME_IDXS:\n", + "for A in frame_idxs:\n", " df_error = unpickle_dict(\n", " join(processed_dir(A), \"df_error.pickle\")\n", " )\n", @@ -287,6 +220,29 @@ "print(\" Max : \", np.max(nmaes))" ] }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": {}, + "outputs": [], + "source": [ + "# Optional: check that the RI rebuilt density output in the RI procesure is equivalent\n", + "# to the density rebuilt from the corresponding coefficients.\n", + "from rholearn.aims_interface import fields\n", + "\n", + "rebuild_dir = lambda A: f\"data/raw/{A}/edensity/rebuild\" # relative dir\n", + "\n", + "# Check for the first structure\n", + "A = 0\n", + "abs_error, norm = fields.field_absolute_error(\n", + " input=np.loadtxt(join(rebuild_dir(A), \"rho_rebuilt_ri.out\")),\n", + " target=np.loadtxt(join(ri_dir(A), \"rho_rebuilt_ri.out\")),\n", + " grid=np.loadtxt(join(ri_dir(A), \"partition_tab.out\"))\n", + ")\n", + "\n", + "assert 100 * abs_error / norm < 1e-6" + ] + }, { "cell_type": "code", "execution_count": null, @@ -311,7 +267,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.11.10" + "version": "3.11.0" } }, "nbformat": 4, diff --git a/example/rholearn-aims-tutorial/part-2-ml/README.md b/example/rholearn-aims-tutorial/part-2-ml/README.md index 4023325..2088bd1 100644 --- a/example/rholearn-aims-tutorial/part-2-ml/README.md +++ b/example/rholearn-aims-tutorial/part-2-ml/README.md @@ -1,30 +1,47 @@ # Part 2: Train a surrogate model with `rholearn` -## 2.1: Specify ML settings -First copy files `part-1-dft/{dft_settings,hpc_settings}.py` into the current directory `part-2-ml/`. Next, inspect the user settings file `ml_settings.py` and edit the appropriate fields. +## 2.0: TLDR of requried commands -You can also inspect the default DFT settings, which can be printed with: -```python -import pprint -from rholearn.settings.defaults import ml_defaults +After copying [dft-options.yaml](../part-1-dft/dft-options.yaml) and [hpc-options.yaml](../part-1-dft/hpc-options.yaml) to this directory and modifying [ml-options.yaml](ml-options.yaml) as desired, the commands needed to train and evalute a model are below. For a full explanation of each, read on to the following sections. + +```bash +# Copy dft-options.yaml and hpc-options.yaml into this directory, and modify ml-options.yaml if desired +# ... + +# Train +python -c 'import rholearn; rholearn.train()' -pprint.pprint(ml_defaults.ML_DEFAULTS) +# Eval +python -c 'import rholearn; rholearn.eval()' ``` -Any of these can be modified by specification in the local file `ml_settings.py`. -## 2.2: Key parts of the training workflow +Where each command can be wrapped in an HPC submission script. + +## 2.1: Key parts of the training workflow The end-to-end pipeline central to `rholearn` is shown in the following schema. ![rholearn workflow summary](../../../example/assets/rholearn.png) -**Constructing an equivariant descriptor.** A system of interest is expressed as decorated (i.e. atom-typed) nuclear coordinates. Basis functions are placed on each atomic center to generate a smooth atomic density field, and local atomic environments (within a cutoff) defined for each atom. In the spherical basis, higher body order descriptors are built by taking Clebsch-Gordan tensor products of atom-centered densities. These transformations comprise the steps in constructing an (at present not learnable) equivariant descriptor that encodes geometric information about the molecule/material. **`rascaline`** is used to generate the atomic density descriptor, and perform the Clebsch-Gordan products to increase body order. +**Constructing an equivariant descriptor.** A system of interest is expressed as decorated (i.e. atom-typed) nuclear coordinates. Basis functions are placed on each atomic center to generate a smooth atomic density field, and local atomic environments (within a cutoff) are defined for each atom. In the spherical basis, higher body order descriptors are built by taking Clebsch-Gordan tensor products of atom-centered densities. These transformations comprise the steps in constructing an equivariant descriptor that encodes geometric information of the molecule/material. **`rascaline`** is used to generate the atomic density descriptor, and perform the Clebsch-Gordan products to increase body order. -**Predicting on a basis**. The local user-settings file `net.py` and default file `rholearn.settings.defaults.net_default` contains the neural network (NN) architecture used to initialize the model. By default, this is just a simple linear layer. The equivariant descriptor is passed through the NN to form a vector a predicted coefficients on the output layer. The transformations of the NN are defined by learnable weight tensors that are optimized during training. **`metatensor-learn`** modules are used to construct dataset and dataloaders, and define NN architectures. +**Predicting on a basis**. The local user-settings file [ml-options.yaml](ml-options.yaml) and default file `rholearn.settings.defaults.ml-defaults.yaml` contains the neural network (NN) architecture used to initialize the model. By default, this is just a simple linear layer. The equivariant descriptor is passed through the NN to form a vector a predicted coefficients on the output layer. The transformations of the NN are defined by learnable weight tensors that are optimized during training. **`metatensor-learn`** modules are used to construct dataset and dataloaders, and define NN architectures. **Building the field.** Finally, the predicted coefficients are passed back into the electronic structure code **`FHI-aims`** to rebuild the real-space electronic density. +## 2.2: Specify ML settings + +First copy files [dft-options.yaml](../part-1-dft/dft-options.yaml) and [hpc-options.yaml](../part-1-dft/hpc-options.yaml) into the current directory [part-2-ml](.). Next, inspect the user settings file [ml-options.yaml](ml-options.yaml) and edit the appropriate fields. + +You can also inspect the default DFT settings, which can be printed with: +```python +import pprint +from rholearn.options import get_options + +pprint.pprint(get_options("ml")) +``` +Any of these can be modified by specification in the local file [ml-options.yaml](ml-options.yaml). ## 2.3: Train a model @@ -33,17 +50,13 @@ The end-to-end pipeline central to `rholearn` is shown in the following schema. ```python import rholearn -from dft_settings import DFT_SETTINGS -from ml_settings import ML_SETTINGS -from net import NET - -rholearn.train(DFT_SETTINGS, ML_SETTINGS, NET) +rholearn.train() # Alternatively: a one-liner for the command line -python -c 'import rholearn; from dft_settings import DFT_SETTINGS; from ml_settings import ML_SETTINGS; from net import NET; rholearn.train(DFT_SETTINGS, ML_SETTINGS, NET);' +python -c 'import rholearn; rholearn.train()' ``` -The file `hpc_settings.py` is not used by the `rholean.train` function. Instead, **to run training on a cluster**, the one-line python command can be incorporated into an HPC run script. In this case, ensure that the calculation is run from within the `rho` conda environment. For slurm schedulers, this is done with the `--get-user-env` flag: +The file [hpc-options.yaml](hpc-options.yaml) is not used by the `rholearn.train` function. Instead, **to run training on a cluster**, the one-line python command can be incorporated into an HPC run script. In this case, ensure that the calculation is run from within the `rho` conda environment. For slurm schedulers, this is done by running the script from the `rho` env with the `--get-user-env` flag in the submission script: ```bash #!/bin/bash @@ -54,20 +67,24 @@ The file `hpc_settings.py` is not used by the `rholean.train` function. Instead, #SBATCH --ntasks-per-node=40 #SBATCH --get-user-env -python -c 'import rholearn; from dft_settings import DFT_SETTINGS; from ml_settings import ML_SETTINGS; from net import NET; rholearn.train(DFT_SETTINGS, ML_SETTINGS, NET);' +python -c 'import rholearn; rholearn.train()' ``` -Once running, the model is trained by gradient descent over a number of epochs, and information is logged to `part-2-ml/logs/train.log`. There is some preamble regarding model architecture, and cross-validation splits of data, then information from the training loop is printed, of the form: +Once running, the model is trained by gradient descent over a number of epochs, and information is logged to `part-2-ml/outputs/train.log`. There is some preamble regarding model architecture, and cross-validation splits of data, then information from the training loop is printed, of the form: ```bash epoch 0 train_loss 1259567.8746709786 val_loss 732263.7933436064 dt_train 0.492 dt_val 0.132 lr 0.1 epoch 100 train_loss 50.45056127415962 val_loss 255.06999044889676 dt_train 0.337 dt_val 0.128 lr 0.01 ``` -where the training and validation losses are computed as the L2 loss on the ML-predicted density against the reference RI-basis reconstruction of the density in real-space. When the (mutually consistent) basis set definition is inserted, the loss becomes (and how it is evaluated in practice): +where the training and validation losses are computed as the L2 loss on the ML-predicted density against the reference RI-basis reconstruction of the density in real-space: + +$$ +\mathcal{L}(\textbf{w}) = \int_{\mathbb{R}} | \rho^{\text{ML}}(\textbf{r, \textbf{w}}) - \rho^{\text{RI}}(\textbf{r}) | ^ 2 +$$ + +When the basis set definition is inserted, the loss becomes (and how it is evaluated in practice): + $$ -\begin{align} -\mathcal{L}(\textbf{w}) &= | \rho^{\text{ML}}(\textbf{r, \textbf{w}}) - \rho^{\text{RI}}(\textbf{r}) | ^ 2 \\ -&= (\textbf{d}^{\text{ML}}(\textbf{w}) - \textbf{d}^{\text{RI}}) \ \hat{S}^{\text{RI}} \ (\textbf{d}^{\text{ML}}(\textbf{w}) - \textbf{d}^{\text{RI}}) -\end{align} +\mathcal{L}(\textbf{w}) = (\textbf{d}^{\text{ML}}(\textbf{w}) - \textbf{d}^{\text{RI}}) \ \hat{S}^{\text{RI}} \ (\textbf{d}^{\text{ML}}(\textbf{w}) - \textbf{d}^{\text{RI}}) $$ where $\textbf{w}$ are the trainable model parameters, $\textbf{d}^{\text{X}}$ are the ML-predicted or RI-fitted expansion coefficients, and $\hat{S}^{\text{RI}}$ is the overlap matrix of the RI basis functions. @@ -82,18 +99,14 @@ The model can then be evaluated on the test set as follows: ```python import rholearn -from dft_settings import DFT_SETTINGS -from ml_settings import ML_SETTINGS -from hpc_settings import HPC_SETTINGS - -rholearn.eval(DFT_SETTINGS, ML_SETTINGS, HPC_SETTINGS) +rholearn.eval() # Alternatively: a one-liner for the command line -python -c 'import rholearn; from dft_settings import DFT_SETTINGS; from ml_settings import ML_SETTINGS; from hpc_settings import HPC_SETTINGS; rholearn.eval(DFT_SETTINGS, ML_SETTINGS, HPC_SETTINGS);' +python -c 'import rholearn; rholearn.eval()' ``` -As evaluation of the model requires rebuilding the field in FHI-aims, the `rholearn.eval` function requires specification of the local file `hpc_settings.py`. +As evaluation of the model requires rebuilding the field in FHI-aims, the `rholearn.eval` function requires specification of the local file [hpc-options.yaml](hpc-options.yaml). -Once running, information is logged to `part-2-ml/logs/eval.log`. First, model inference is performed: the nuclear coordinates of the test structures are transformed into an atom-centered density correlation descriptor, then passed through the neural network to yield the predicted coefficients on the RI basis. Then, the predicted coefficient vector for each structure is passed (in parallel) back into `FHI-aims`. The fields are built in real space and the model error is evaluated per structure. +Once running, information is logged to `part-2-ml/outputs/eval.log`. First, model inference is performed: the nuclear coordinates of the test structures are transformed into an atom-centered density correlation descriptor, then passed through the neural network to yield the predicted coefficients on the RI basis. Then, the predicted coefficient vector for each structure is passed (in parallel) back into `FHI-aims`. The fields are built in real space and the model error is evaluated per structure. ```bash system 31 abs_error 38.81341 norm 31.99745 nmae 121.30156 squared_error 134.77636 @@ -104,9 +117,7 @@ system 19 abs_error 78.85176 norm 32.00184 nmae 246.39755 squared_error 1471.641 The evaluation metric commonly used is the normalized mean absolute error (% NMAE) between the ML-predicted density and the reference density. The reference density may either be the RI reconstructed density or the original SCF density: $$ -\begin{align} -\text{\% NMAE} = \frac{ \int_\R d\textbf{r} | \rho^{\text{ML}}(\textbf{r}) - \rho^{\text{ref}}(\textbf{r}) | }{\int_\R d\textbf{r} \rho^{\text{ref}}(\textbf{r})} -\end{align} +\text{\% NMAE} = \frac{ \int_{\mathbb{R}} d\textbf{r} | \rho^{\text{ML}}(\textbf{r}) - \rho^{\text{ref}}(\textbf{r}) | }{\int_{\mathbb{R}} d\textbf{r} \rho^{\text{ref}}(\textbf{r})} $$ using $\rho^{\text{SCF}}(\textbf{r})$ as the reference density computes the error on the actual target field of interest. However, as ML models trained against density fitted reference data intrinsically inherit the density fitting error, evaluating model performance as the error on the RI density $\rho^{\text{RI}}(\textbf{r})$ is sometimes more useful for separating errors between basis set expansion and model prediction. @@ -114,54 +125,14 @@ using $\rho^{\text{SCF}}(\textbf{r})$ as the reference density computes the erro ## 2.5: Custom model architectures -One can define an arbitrary neural network architecture using `ModuleMap` objects from `metatensor-learn`, or by using the available convenience layers in `metatensor.torch.learn.nn`. For example, a small equivariance-preserving neural network comprised of `[LayerNorm, Linear, Tanh, Linear]` layers collected in a `Sequential` wrapper would be defined in the following way, and placed in the local user-settings file `net.py`: +Instead of a simple linear layer that maps the equivariant descriptor, one can define an arbitrary neural network architecture using `ModuleMap` objects from `metatensor-learn`, or by using the available convenience layers in `metatensor.torch.learn.nn` controlled by architecture specification in [ml-options.yaml](ml-options.yaml). For example, a small equivariance-preserving neural network comprised of `[LayerNorm, Linear, Tanh, Linear]` layers collected in a `Sequential` wrapper would be defined in the following way: -```python -def net( - in_keys: mts.Labels, - in_properties: List[mts.Labels], - out_properties: List[mts.Labels], - dtype: torch.dtype, - device: torch.device, -) -> torch.nn.Module: - """Builds a NN sequential ModuleMap.""" - invariant_key_idxs = [ - i for i, key in enumerate(in_keys) if key["o3_lambda"] == 0 - ] - sequential = nn.Sequential( - in_keys, - nn.InvariantLayerNorm( # layer norm only applied to invariants - in_keys=in_keys, - invariant_key_idxs=invariant_key_idxs, - in_features=[ - len(in_props) - for i, in_props in enumerate(in_properties) - if i in invariant_key_idxs - ], - dtype=dtype, - device=device, - ), - nn.EquivariantLinear( - in_keys=in_keys, - invariant_key_idxs=invariant_key_idxs, - in_features=[len(in_props) for in_props in in_properties], - out_properties=out_properties, - bias=True, # bias is only applied to invariants - dtype=dtype, - device=device, - ), - nn.InvariantTanh( # Tanh only applied to invariants - in_keys=in_keys, invariant_key_=invariant_key_idxs, - ), - nn.EquivariantLinear( - in_keys=in_keys, - invariant_key_idxs=invariant_key_idxs, - in_features=10, - out_properties=out_properties, - bias=True, # bias is only applied to invariants - dtype=dtype, - device=device, - ), - ) - return sequential -``` \ No newline at end of file +```yaml +DESCRIPTOR_LAYER_NORM: True +NN_LAYERS: + - EquivariantLinear: {out_features: 128} + - InvariantTanh: {} + - EquivariantLinear: {in_features: 128} +``` + +The `in_features` of the first layer and the `out_features`/`out_properties` of the last layer are determined on runtime by the descriptor hyperparameters and target basis definition, respectively. diff --git a/example/rholearn-aims-tutorial/part-2-ml/ml-options.yaml b/example/rholearn-aims-tutorial/part-2-ml/ml-options.yaml new file mode 100644 index 0000000..f09920f --- /dev/null +++ b/example/rholearn-aims-tutorial/part-2-ml/ml-options.yaml @@ -0,0 +1,17 @@ +# Cross-validation splits (number of frames) +N_TRAIN: 8 +N_VAL: 4 +N_TEST: 4 + +# Other user settings here: +# ... + +# For training the model +TRAIN: + batch_size: 2 + n_epochs: 501 # number of total epochs to run. End in a 1, i.e. 1001. + restart_epoch: null # epoch of last saved checkpoint, or None for no restart + val_interval: 50 # validate every x intervals + log_interval: 50 # epoch interval at which to log metrics + checkpoint_interval: 100 # save model and optimizer state every x intervals + diff --git a/example/rholearn-aims-tutorial/part-2-ml/ml_settings.py b/example/rholearn-aims-tutorial/part-2-ml/ml_settings.py deleted file mode 100644 index c192e1b..0000000 --- a/example/rholearn-aims-tutorial/part-2-ml/ml_settings.py +++ /dev/null @@ -1,48 +0,0 @@ -""" -User settings for running model training. Use this file to overwrite settings found in -:py:mod:`rholearn.settings.defaults.ml_defaults`. - -For global variables that are dictionaries, the user settings are used to 'update' the -defaults - thus only overwriting the keys that are present in the user settings. - -Any variables defined here must be included in the final dictionary `ML_SETTINGS` at -the end of this file. -""" -from functools import partial -import torch - -# Cross-validation splits (number of frames) -N_TRAIN, N_VAL, N_TEST = 16, 8, 8 - -# Other user settings here: -# ... -# for instance, to override the following: - -# For training the model -TRAIN = { - "batch_size": 4, - "n_epochs": 501, # number of total epochs to run. End in a 1, i.e. 1001. - "restart_epoch": None, # The epoch of the last saved checkpoint, or None for no restart - "val_interval": 100, # validate every x intervals - "log_interval": 100, # epoch interval at which to log metrics - "checkpoint_interval": 100, # save model and optimizer state every x intervals -} - -# Optimizer, partially initialized to allow for parametrization with the model later -OPTIMIZER = partial(torch.optim.Adam, **{"lr": 1e-1}) - -# Scheduler, partially initialized to allow for parametrization with the model later -SCHEDULER = partial( - torch.optim.lr_scheduler.StepLR, - **{"step_size": 2, "gamma": 0.1} # NOTE: this is per validation step -) - -# Final dictionary of ML settings -ML_SETTINGS = { - "N_TRAIN": N_TRAIN, - "N_VAL": N_VAL, - "N_TEST": N_TEST, - "TRAIN": TRAIN, - "OPTIMIZER": OPTIMIZER, - "SCHEDULER": SCHEDULER, -} \ No newline at end of file diff --git a/example/rholearn-aims-tutorial/part-2-ml/net.py b/example/rholearn-aims-tutorial/part-2-ml/net.py deleted file mode 100644 index 3d10bb9..0000000 --- a/example/rholearn-aims-tutorial/part-2-ml/net.py +++ /dev/null @@ -1,54 +0,0 @@ -""" -Module for defining a neural network architecture based on `metatensor.torch.learn.nn` -modules. This should be defined as a function that takes the following input metadata as -(lists of) :py:class:`Labels` objects: - -- in_keys: the sparse keys, with named dimensions ["o3_lambda", "o3_sigma", - "center_type"], of the target scalar field decomposed onto an angular basis. These - defined the keys for which the descriptor is computed. - -- in_properties: a list of Labels, one for each key in `in_keys`, defining the - properties the descriptor that is to be input to the NN. - -- out_properties: a list of Labels, one for each key in `in_keys`, defining the - properties of the output of the NN. These correspond to the radial basis indices of - the basis-decomposed target scalar field. - -This function is called when setting up a training calculation according to the specific -basis set decomposition of the target scalar field. - -The sequential defined in this module is used to override the default architecture -present in :py:mod:`rholearn.settings.defaults.net`. -""" -# from typing import List - -# import torch -# import metatensor.torch as mts -# from metatensor.torch.learn import nn - -# def net( -# in_keys: mts.Labels, -# in_properties: List[mts.Labels], -# out_properties: List[mts.Labels], -# dtype: torch.dtype, -# device: torch.device, -# ) -> torch.nn.Module: -# """ -# Builds a NN sequential ModuleMap. -# """ -# all_invariant_key_idxs = [ -# i for i, key in enumerate(in_keys) if key["o3_lambda"] == 0 -# ] -# sequential = nn.Sequential( -# in_keys, -# ..., # add layers here -# ) -# return sequential - - -# Or, unless above function is defined: -net = None - - -# Final global variable to be used, as a callable or None -NET = net \ No newline at end of file diff --git a/example/rholearn-aims-tutorial/part-2-ml/part-2-ml.ipynb b/example/rholearn-aims-tutorial/part-2-ml/part-2-ml.ipynb index 31d5cb3..f6e9c16 100644 --- a/example/rholearn-aims-tutorial/part-2-ml/part-2-ml.ipynb +++ b/example/rholearn-aims-tutorial/part-2-ml/part-2-ml.ipynb @@ -9,99 +9,21 @@ }, { "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import rholearn\n", - "\n", - "from dft_settings import DFT_SETTINGS\n", - "from ml_settings import ML_SETTINGS\n", - "from net import NET\n", - "\n", - "rholearn.train(DFT_SETTINGS, ML_SETTINGS, NET)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import rholearn\n", - "\n", - "import dft_settings\n", - "import ml_settings\n", - "import hpc_settings\n", - "\n", - "rholearn.eval(\n", - " dft_settings.DFT_SETTINGS, ml_settings.ML_SETTINGS, hpc_settings.HPC_SETTINGS\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, + "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "import torch\n", "\n", - "from rholearn.model import RhoModel\n", - "from rholearn.utils import system\n", - "\n", - "\n", - "model = RhoModel(\n", - " target_basis=TARGET_BASIS,\n", - " spherical_expansion_hypers=SPHERICAL_EXPANSION_HYPERS,\n", - " net=NET,\n", - ")\n", - "model" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [], - "source": [ - "# Dataset\n", - "from rholearn import train_utils\n", - "\n", - "dataset = train_utils.get_dataset(\n", - " FRAMES, FRAME_IDXS, model, TRAIN_DATA_NAMES, PROCESSED_DIR, OVERLAP_CUTOFF, **TORCH,\n", - ")" + "from rholearn.utils import cube, system\n", + "from rholearn.utils.io import unpickle_dict" ] }, { - "cell_type": "code", - "execution_count": 9, - "metadata": {}, - "outputs": [], - "source": [ - "dataloader = train_utils.get_dataloader(\n", - " dataset,\n", - " dloader_kwargs={\"batch_size\": 10, \"shuffle\": True},\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [], - "source": [ - "batch = next(iter(dataloader))\n", - "batch.target_c" - ] - }, - { - "cell_type": "code", - "execution_count": null, + "cell_type": "markdown", "metadata": {}, - "outputs": [], "source": [ - "batch.sample_id" + "## 2.3: Train a model" ] }, { @@ -110,26 +32,16 @@ "metadata": {}, "outputs": [], "source": [ - "from rholearn.utils import convert\n", - "\n", - "input_c = model( # forward pass\n", - " frames=batch.frame,\n", - " frame_idxs=batch.sample_id,\n", - " descriptor=batch.descriptor,\n", - " split_by_frame=False,\n", - " check_metadata=True,\n", - ")\n", - "input_c = convert.coeff_vector_to_sparse_by_center_type(input_c, backend=\"torch\")\n", - "input_c[0].samples" + "# Inspect the cross-validation splits of idxs\n", + "idxs = unpickle_dict(\"outputs/crossval_idxs.pickle\")\n", + "idxs" ] }, { - "cell_type": "code", - "execution_count": null, + "cell_type": "markdown", "metadata": {}, - "outputs": [], "source": [ - "batch.descriptor[0].samples" + "**Run these cells after training is complete**" ] }, { @@ -138,41 +50,13 @@ "metadata": {}, "outputs": [], "source": [ - "import metatensor.torch as mts\n", - "from rholearn.loss import RhoLoss\n", - "from rholearn.utils import convert\n", + "from dft_settings import XYZ\n", "\n", - "RhoLoss(\n", - " # normalized=False,\n", - " orthogonal=False,\n", - " # truncated=True,\n", - ")(\n", - " input_c=input_c,\n", - " target_c=batch.target_c,\n", - " target_w=batch.target_w,\n", - " overlap=batch.overlap,\n", - " check_metadata=False,\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import metatensor.torch as mts\n", + "# Load frames\n", + "frames = system.read_frames_from_xyz(XYZ)\n", "\n", - "batch.target_c[0].samples.values[:10], input_c[0].samples.values[:10]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "input_c[0].samples" + "# Load a model checkpoint\n", + "model = torch.load(\"checkpoint/epoch_best/model.pt\")" ] }, { @@ -181,18 +65,20 @@ "metadata": {}, "outputs": [], "source": [ - "from rholearn.utils import convert\n", + "# Make a prediction on coefficients for one of the test frames\n", + "test_idx = idxs[\"test\"][0]\n", + "test_frame = frames[test_idx]\n", + "print(\"testIdx: \", test_idx)\n", "\n", - "convert.coeff_vector_to_sparse_by_center_type(input_c, backend=\"torch\")" + "test_ml_coeffs = model.predict(frames=[test_frame], frame_idxs=[test_idx])\n", + "test_ml_coeffs" ] }, { - "cell_type": "code", - "execution_count": null, + "cell_type": "markdown", "metadata": {}, - "outputs": [], "source": [ - "len(batch.overlap[0].samples)" + "## 2.4: Evaluate the model" ] }, { @@ -201,9 +87,34 @@ "metadata": {}, "outputs": [], "source": [ - "import numpy as np\n", + "# WARNING: execute with care! \n", + "# Display the electron density volumetric data. This relies on py3Dmol, which is often\n", + "# unreliable in jupyter notebooks. Better to use another external software, such as\n", + "# VESTA.\n", + "\n", + "# Calculate and display the delta electron density (i.e. ML error) of one of the test structures\n", + "\n", + "# Load the cube files for the ML prediction and SCF reference\n", + "rhocube_scf = cube.RhoCube(\n", + " f\"../part-1-dft/data/raw/{test_idx}/cube_001_total_density.cube\"\n", + ")\n", + "rhocube_ml = cube.RhoCube(\n", + " f\"evaluation/epoch_best/{test_idx}/cube_001_total_density.cube\"\n", + ")\n", + "\n", + "# Show the SCF density\n", + "rhocube_ml.show_volumetric(isovalue=0.02)\n", + "\n", + "# Create the delta density cube - (ML - SCF)\n", + "rhocube_ml.data -= rhocube_scf.data\n", + "\n", + "# Write to a new cube file\n", + "delta_path = f\"evaluation/epoch_best/{test_idx}/cube_delta_ml_scf.cube\"\n", + "rhocube_ml.write_cube(delta_path)\n", "\n", - "train_utils.crossval_idx_split(np.arange(100), 50, 40, 10)" + "# Show delta density\n", + "rhocube_delta = cube.RhoCube(delta_path)\n", + "rhocube_delta.show_volumetric(isovalue=0.02)" ] }, { @@ -230,7 +141,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.11.10" + "version": "3.11.0" } }, "nbformat": 4, diff --git a/install/environment.yaml b/install/environment.yaml deleted file mode 100644 index dcf6bfd..0000000 --- a/install/environment.yaml +++ /dev/null @@ -1,21 +0,0 @@ -name: rho -dependencies: - - python=3.11 - - pip - - rust - - cmake - - pip: - - ase - - chemfiles - - chemiscope - - ipython - - jupyter - - jupyterlab - - numpy - - pandas - - pytest - - py3dmol - - sympy - - vesin - - wigners - - wheel \ No newline at end of file diff --git a/install/extra-pip-packages.sh b/install/extra-pip-packages.sh deleted file mode 100755 index 4b7e819..0000000 --- a/install/extra-pip-packages.sh +++ /dev/null @@ -1,17 +0,0 @@ -#!/usr/bin/env bash - -set -eux - -# ===== 'Cube-Toolz' for reading and manipulating cube files -pip uninstall -y cube_tools -pip install git+https://github.com/funkymunkycool/Cube-Toolz.git - -# ===== Uninstalls, clear caches -pip uninstall -y torch rascaline rascaline-torch metatensor metatensor-core metatensor-operations metatensor-torch metatensor-learn - -# ===== PyTorch, rascaline, rascaline-torch with CPU-only torch -pip install --extra-index-url https://download.pytorch.org/whl/cpu torch==2.4.1 -pip install metatensor[torch] - -pip install --no-build-isolation --no-deps "rascaline @ git+https://github.com/luthaf/rascaline@fb7f363cd23498e97e24e67f37c6c49cc7826884" -pip install --no-build-isolation --no-deps "rascaline-torch @ git+https://github.com/luthaf/rascaline@fb7f363cd23498e97e24e67f37c6c49cc7826884#subdirectory=python/rascaline-torch" diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..6322d5d --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,40 @@ +[project] +name = "rholearn" +version = "0.0.0" +description = "Metatensor-torch framework for learning electronic densities decomposed on a basis" +authors = [{name = "Joseph W. Abbott", email = "joseph.william.abbott@gmail.com"}] +dependencies = [ + "ase", + "numpy", + "pyyaml", + "py3dmol", + "tox", + + # Dependencies from the COSMO (+ friends) stack + "chemfiles", + "chemiscope", + "metatensor[torch]", + "rascaline-torch @ git+https://github.com/luthaf/rascaline@0311925f9aba803a0744a48d448567a9b65316e1#subdirectory=python/rascaline-torch", + "vesin", + + # Extra dependencies + "cube_toolz @ git+https://github.com/funkymunkycool/Cube-Toolz", +] +keywords = ["machine learning", "electronic densities"] + +[project.urls] +repository = "https://github.com/lab-cosmo/rholearn" +author = "https://github.com/jwa7" + +[build-system] +requires = ["rust", "cmake", "setuptools>=40.8.0", "wheel"] +build-backend = "setuptools.build_meta" + +[tool.setuptools] +packages = [ + "rholearn", + "rholearn.aims_interface", + "rholearn.options", + "rholearn.utils", +] +package-data = {"rholearn" = ["rholearn/options/*.yaml"]} diff --git a/rholearn/__init__.py b/rholearn/__init__.py index c3af2d0..0816ce9 100644 --- a/rholearn/__init__.py +++ b/rholearn/__init__.py @@ -1,4 +1,4 @@ -from . import aims_interface -from . import utils -from .train import train -from .eval import eval +from . import aims_interface # noqa F401 +from . import utils # noqa F401 +from .eval import eval # noqa F401 +from .train import train # noqa F401 diff --git a/rholearn/aims_interface/fields.py b/rholearn/aims_interface/fields.py index c66e0dd..62a6b03 100644 --- a/rholearn/aims_interface/fields.py +++ b/rholearn/aims_interface/fields.py @@ -3,7 +3,7 @@ grid coordinates and scalar values. """ -from typing import Callable, Dict, Optional, Tuple, Union +from typing import Callable, Optional, Tuple, Union import numpy as np diff --git a/rholearn/aims_interface/hpc.py b/rholearn/aims_interface/hpc.py index b4e5aea..9006217 100644 --- a/rholearn/aims_interface/hpc.py +++ b/rholearn/aims_interface/hpc.py @@ -78,7 +78,10 @@ def write_aims_sbatch_array( if dm_restart_dir is not None: f.write("# Create symlink to DM restart dir\n") f.write(f"RESTART_FILE_DIR={dm_restart_dir('${ARRAY_IDX}')}\n") - f.write("for rfile in $(ls $RESTART_FILE_DIR/D_spin_*); do ln -s $rfile $(basename $rfile); done\n") + f.write( + "for rfile in $(ls $RESTART_FILE_DIR/D_spin_*);" + + " do ln -s $rfile $(basename $rfile); done\n" + ) # Write the run AIMS command f.write("# Run AIMS\n") @@ -86,6 +89,7 @@ def write_aims_sbatch_array( return + def write_python_sbatch_array( fname: str, array_idxs: List[int], @@ -120,7 +124,7 @@ def write_python_sbatch_array( f"#SBATCH --output={join(run_dir('%a'), f'slurm_{timestamp()}.out')}\n" ) - # Get the structure idx in the sbatch array + # Get the structure idx in the sbatch array f.write("\n# Get the structure idx from the SLURM job ID\n") f.write("ARRAY_IDX=${SLURM_ARRAY_TASK_ID}\n\n") @@ -133,7 +137,7 @@ def write_python_sbatch_array( f.write("# Run Python\n") f.write(f"{python_command}\n") - return + return def run_script(run_dir: str, command: str): diff --git a/rholearn/aims_interface/io.py b/rholearn/aims_interface/io.py index 7dd31e8..16fee96 100644 --- a/rholearn/aims_interface/io.py +++ b/rholearn/aims_interface/io.py @@ -4,12 +4,11 @@ import datetime from os.path import exists, join -from typing import Dict, Optional, Union +from typing import Dict, Optional -from chemfiles import Atom, Frame, UnitCell import numpy as np +from chemfiles import Atom, Frame, UnitCell -from rholearn.utils import ATOMIC_NUMBERS_TO_SYMBOLS from rholearn.utils import system @@ -39,7 +38,7 @@ def write_geometry(frame: Frame, write_dir: str) -> None: ) # Write lattice vectors if hasattr(frame, "cell"): - if not all([l == 0 for l in frame.cell.lengths]): + if not all([length == 0 for length in frame.cell.lengths]): for lattice_vector in frame.cell.matrix: f.write( f"lattice_vector" @@ -226,15 +225,13 @@ def get_control_parameters_for_frame( "cube total_density" in extra_settings.get("output", []) ): if cube_settings is None: - raise ValueError( - "Must pass `cube_settings` if 'cube' in `extra_settings`" - ) + raise ValueError("Must pass `cube_settings` if 'cube' in `extra_settings`") if cube_settings.get("slab", False) is True: control_params.update( _get_aims_cube_edges_slab( frame, cube_settings.get("n_points"), - z_min=None, # we want the the cube file generated on the full system + z_min=None, # want cube file generated on full system z_max=None, ) ) @@ -292,7 +289,7 @@ def _get_aims_cube_edges_slab( ] ] ): - warnings.warn(f"Cell not cubic: {slab.cell.matrix}") + raise ValueError(f"Cell not cubic: {slab.cell.matrix}") x_min = np.min(slab.positions[:, 0]) x_max = np.max(slab.positions[:, 0]) @@ -314,13 +311,17 @@ def _get_aims_cube_edges_slab( center = (min_coord + max_coord) / 2 return { - "cubes": f"cube origin {np.round(center[0], 3)} {np.round(center[1], 3)} {np.round(center[2], 3)}" + "cubes": f"cube origin {np.round(center[0], 3)} " + + f"{np.round(center[1], 3)} {np.round(center[2], 3)}" + "\n" - + f"cube edge {n_points[0]} {np.round(max_lengths[0] / (n_points[0] - 1), 3)} 0.0 0.0" + + f"cube edge {n_points[0]} " + + f"{np.round(max_lengths[0] / (n_points[0] - 1), 3)} 0.0 0.0" + "\n" - + f"cube edge {n_points[1]} 0.0 {np.round(max_lengths[1] / (n_points[1] - 1), 3)} 0.0" + + f"cube edge {n_points[1]} 0.0 " + + f"{np.round(max_lengths[1] / (n_points[1] - 1), 3)} 0.0" + "\n" - + f"cube edge {n_points[2]} 0.0 0.0 {np.round(max_lengths[2] / (n_points[2] - 1), 3)}" + + f"cube edge {n_points[2]} 0.0 0.0 " + + f"{np.round(max_lengths[2] / (n_points[2] - 1), 3)}" + "\n", } @@ -350,7 +351,7 @@ def _get_aims_cube_edges(frame: Frame, n_points: tuple) -> Dict[str, str]: max_coord = np.array([x_max, y_max, z_max]) center = (min_coord + max_coord) / 2 - if np.all([l > 0 for l in frame.cell.lengths]): + if np.all([length > 0 for length in frame.cell.lengths]): # check square cell if not np.all( [ @@ -365,7 +366,7 @@ def _get_aims_cube_edges(frame: Frame, n_points: tuple) -> Dict[str, str]: ] ] ): - warnings.warn(f"Cell not square: {frame.cell.matrix}") + raise ValueError(f"Cell not square: {frame.cell.matrix}") # take lattice vectors as cube edges max_lengths = [ frame.cell.matrix[0, 0], @@ -377,12 +378,16 @@ def _get_aims_cube_edges(frame: Frame, n_points: tuple) -> Dict[str, str]: max_lengths = (max_coord - min_coord) + np.array([5, 5, 5]) return { - "cubes": f"cube origin {np.round(center[0], 3)} {np.round(center[1], 3)} {np.round(center[2], 3)}" + "cubes": f"cube origin {np.round(center[0], 3)} " + + f"{np.round(center[1], 3)} {np.round(center[2], 3)}" + "\n" - + f"cube edge {n_points[0]} {np.round(max_lengths[0] / (n_points[0] - 1), 3)} 0.0 0.0" + + f"cube edge {n_points[0]} " + + f"{np.round(max_lengths[0] / (n_points[0] - 1), 3)} 0.0 0.0" + "\n" - + f"cube edge {n_points[1]} 0.0 {np.round(max_lengths[1] / (n_points[1] - 1), 3)} 0.0" + + f"cube edge {n_points[1]} 0.0 " + + f"{np.round(max_lengths[1] / (n_points[1] - 1), 3)} 0.0" + "\n" - + f"cube edge {n_points[2]} 0.0 0.0 {np.round(max_lengths[2] / (n_points[2] - 1), 3)}" + + f"cube edge {n_points[2]} 0.0 0.0 " + + f"{np.round(max_lengths[2] / (n_points[2] - 1), 3)}" + "\n", } diff --git a/rholearn/aims_interface/orbitals.py b/rholearn/aims_interface/orbitals.py index 892ac59..c72d334 100644 --- a/rholearn/aims_interface/orbitals.py +++ b/rholearn/aims_interface/orbitals.py @@ -1,22 +1,21 @@ """ Module to calculate Kohn-Sham orbital weights for constructing scalar fields in -FHI-aims, and +FHI-aims, and to handle outputs in terms of orbitals. """ from os.path import join from typing import List, Optional, Union -from chemfiles import Frame import numpy as np -from scipy.interpolate import interp1d +from chemfiles import Frame from scipy.integrate import cumulative_trapezoid +from scipy.interpolate import interp1d from scipy.optimize import brentq from scipy.special import erf from rholearn.aims_interface import io, parser from rholearn.utils import system - # ===== HOMO / LUMO ===== @@ -69,7 +68,7 @@ def get_homo_kso_idx(kso_info: Union[str, np.ndarray], max_occ: int = 2) -> np.n 1-indexed. """ if isinstance(kso_info, str): - kso_info = get_ks_orbital_info(kso_info, as_array=True) + kso_info = parser.get_ks_orbital_info(kso_info, as_array=True) kso_info = np.sort(kso_info, order="energy_eV") occ_states = kso_info[np.where(kso_info["occ"] > (max_occ / 2))[0]] @@ -85,7 +84,7 @@ def get_lumo_kso_idx(kso_info: Union[str, np.ndarray], max_occ: int = 2) -> np.n 1-indexed. """ if isinstance(kso_info, str): - kso_info = get_ks_orbital_info(kso_info, as_array=True) + kso_info = parser.get_ks_orbital_info(kso_info, as_array=True) kso_info = np.sort(kso_info, order="energy_eV") unocc_states = kso_info[np.where(kso_info["occ"] < (max_occ / 2))[0]] @@ -196,12 +195,12 @@ def _get_kso_weight_vector_ildos_analytical( W(a) = 0.5 * k_weight(a) * ( - erf( (\epsilon_a - \epsilon - \epsilon_1) / (\sigma * \sqrt(2)) ) - - erf( (\epsilon_a - \epsilon - \epsilon_2) / (\sigma * \sqrt(2)) + erf( (\\epsilon_a - \\epsilon - \\epsilon_1) / (\\sigma * \\sqrt(2)) ) + - erf( (\\epsilon_a - \\epsilon - \\epsilon_2) / (\\sigma * \\sqrt(2)) ) - where \epsilon is the `target_energy`, \epsilon_1 is the lower and \epsilon_2 the - higher of the `energy_window`, g is the Gaussian function of width \sigma, + where \\epsilon is the `target_energy`, \\epsilon_1 is the lower and \\epsilon_2 the + higher of the `energy_window`, g is the Gaussian function of width \\sigma, k_weight(a) is the weight of the k-point that accounts for symmetry in the Brillouin zone. """ @@ -243,22 +242,22 @@ def _get_kso_weight_vector_ildos_numerical( ) -> np.ndarray: """ For each KS-orbital, the weight is given by the numerical integral of a Gaussian - centered on the energy eigenvalue \epsilon_a, evaluated at the `target_energy`: + centered on the energy eigenvalue \\epsilon_a, evaluated at the `target_energy`: W(a) = (V / n) * k_weight(a) - * \sum_{\epsilon'=\epsilon + \epsilon_1}^{\epsilon + \epsilon_2} - * g(\epsilon' - \epsilon_a, \sigma) + * \\sum_{\\epsilon'=\\epsilon + \\epsilon_1}^{\\epsilon + \\epsilon_2} + * g(\\epsilon' - \\epsilon_a, \\sigma) - where \epsilon is the target energy, \epsilon_1 is the lower and \epsilon_2 the + where \\epsilon is the target energy, \\epsilon_1 is the lower and \\epsilon_2 the higher of the `energy_window`, n is the number of energy grid points, g is the - Gaussian function of width \sigma, k_weight(a) is the weight of the k-point that + Gaussian function of width \\sigma, k_weight(a) is the weight of the k-point that accounts for symmetry in the Brillouin zone. """ kso_info = parser.get_ks_orbital_info(aims_output_dir) if target_energy is None: # Find the energy of the HOMO - homo_idx = find_homo_kso_idxs(kso_info)[0] + homo_idx = parser.find_homo_kso_idxs(kso_info)[0] target_energy = kso_info[homo_idx - 1]["energy_eV"] # 1-indexing! W_vect = [] @@ -420,9 +419,9 @@ def parse_angle_resolved_pdos(aims_output_dir: str, frame: Optional[Frame] = Non pdos_data[(sym, "total")] = {} pdos_data[(sym, "total")][i] = pdos_atom[:, 1] - for l in range(pdos_atom.shape[1] - 2): - if (sym, l) not in pdos_data: - pdos_data[(sym, l)] = {} - pdos_data[(sym, l)][i] = pdos_atom[:, l + 2] + for o3_lambda in range(pdos_atom.shape[1] - 2): + if (sym, o3_lambda) not in pdos_data: + pdos_data[(sym, o3_lambda)] = {} + pdos_data[(sym, o3_lambda)][i] = pdos_atom[:, o3_lambda + 2] return energy, pdos_data diff --git a/rholearn/aims_interface/parser.py b/rholearn/aims_interface/parser.py index fbc4533..49c2552 100644 --- a/rholearn/aims_interface/parser.py +++ b/rholearn/aims_interface/parser.py @@ -4,12 +4,11 @@ import os from os.path import exists, join -from typing import Callable, List, Optional, Tuple, Union - -from chemfiles import Frame -import numpy as np +from typing import Callable, Optional, Tuple, Union import metatensor as mts +import numpy as np +from chemfiles import Frame from rholearn.aims_interface import fields, io, parser from rholearn.utils import convert, system, utils @@ -163,11 +162,11 @@ def extract_basis_set_info( lmax[symbol] = species_lmax # Parse the nmax values and store. There are (lmax + 1) angular channels - for l in range(species_lmax + 1): - line = block[l + 1] - assert l == int(line.split()[3]) + for o3_lambda in range(species_lmax + 1): + line = block[o3_lambda + 1] + assert o3_lambda == int(line.split()[3]) species_nmax = int(line.split()[6]) - nmax[(symbol, l)] = species_nmax + nmax[(symbol, o3_lambda)] = species_nmax return lmax, nmax @@ -182,17 +181,17 @@ def get_prodbas_radii(aims_output_dir: str, fname: Optional[str] = "aims.out") - with open(join(aims_output_dir, "aims.out"), "r") as f: lines = f.readlines() - for i, line in enumerate(lines): + for _i, line in enumerate(lines): if "Constructing auxiliary basis (full product) ..." in line: break assert ( - lines[i + 5].split() + lines[_i + 5].split() == " | Species l charge radius field radius multipol momen".split() ) prodbas_data = {} - for line in lines[i + 6 :]: + for line in lines[_i + 6 :]: line = line.split() if len(line) != 9: @@ -248,13 +247,9 @@ def get_max_overlap_radius( max_radius_1, max_radius_2 = 0, 0 for key in prodbas_data.keys(): if key[0] == sym_1: - max_radius_1 = max( - max_radius_1, float(prodbas_data[key]["charge_radius"]) - ) + max_radius_1 = max(max_radius_1, float(prodbas_data[key]["charge_radius"])) if key[0] == sym_2: - max_radius_2 = max( - max_radius_2, float(prodbas_data[key]["charge_radius"]) - ) + max_radius_2 = max(max_radius_2, float(prodbas_data[key]["charge_radius"])) return max_radius_1 + max_radius_2 @@ -418,8 +413,8 @@ def parse_aims_out(aims_output_dir: str, fname: str = "aims.out") -> dict: } # Final total energy - # Example: - # | Total energy of the DFT / Hartree-Fock s.c.f. calculation : -2078.592149198 eV + # Example: | Total energy of the DFT ... + # ... / Hartree-Fock s.c.f. calculation : -2078.592149198 eV if ( split[:11] == "| Total energy of the DFT / Hartree-Fock s.c.f. calculation :".split() @@ -428,10 +423,10 @@ def parse_aims_out(aims_output_dir: str, fname: str = "aims.out") -> dict: # Extract the total time for the calculation # Example: - # Detailed time accounting : max(cpu_time) wall_clock(cpu1) - # | Total time : 28.746 s 28.901 s - # | Preparation time : 0.090 s 0.173 s - # | Boundary condition initalization : 0.031 s 0.031 s + # Detailed time accounting : max(cpu_time) wall_clock(cpu1) + # | Total time : 28.746 s 28.901 s + # | Preparation time : 0.090 s 0.173 s + # | Boundary condition initalization : 0.031 s 0.031 s if split[:4] == "| Total time :".split(): calc_info["time"] = { "max(cpu_time)": float(split[4]), @@ -457,9 +452,9 @@ def parse_aims_out(aims_output_dir: str, fname: str = "aims.out") -> dict: if split[:2] == "Product basis:".split(): assert lines[line_i + 1].split()[:3] == "| charge radius:".split() assert lines[line_i + 2].split()[:3] == "| field radius:".split() - assert ( - lines[line_i + 3].split()[:9] - == "| Species l charge radius field radius multipol momen".split() + assert lines[line_i + 3].split()[:9] == ( + "| Species l charge radius " + "field radius multipol momen".split() ) tmp_line_i = line_i + 4 @@ -631,9 +626,7 @@ def process_ri_outputs( # ===== RI overlap # Load the overlap matrix to a full square matrix - ovlp_numpy = load_ovlp_matrix_to_square_matrix_numpy( - aims_output_dir, "ri_ovlp.out" - ) + ovlp_numpy = load_ovlp_matrix_to_square_matrix_numpy(aims_output_dir, "ri_ovlp.out") # Convert to TensorMap and save ovlp = convert.overlap_matrix_ndarray_to_tensormap( @@ -645,7 +638,7 @@ def process_ri_outputs( backend="numpy", ) mts.save( - join(save_dir, f"ri_ovlp.npz"), + join(save_dir, "ri_ovlp.npz"), utils.make_contiguous_numpy(ovlp), ) @@ -653,7 +646,7 @@ def process_ri_outputs( if ovlp_cond_num: cond_num = np.linalg.cond(ovlp_numpy) pickle_dict( - join(save_dir, f"ri_ovlp_cond_num.pickle"), + join(save_dir, "ri_ovlp_cond_num.pickle"), {"cond": cond_num}, ) @@ -715,4 +708,3 @@ def process_df_error( ) return - diff --git a/rholearn/aims_interface/ri_fit.py b/rholearn/aims_interface/ri_fit.py index a039c63..17742f6 100644 --- a/rholearn/aims_interface/ri_fit.py +++ b/rholearn/aims_interface/ri_fit.py @@ -4,60 +4,64 @@ """ import os -from os.path import exists, join import shutil -from typing import List +from os.path import exists, join -from chemfiles import Frame import numpy as np +from chemfiles import Frame from rholearn import mask -from rholearn.aims_interface import io, hpc, orbitals -from rholearn.settings.defaults import dft_defaults +from rholearn.aims_interface import hpc, io, orbitals +from rholearn.options import get_options +from rholearn.utils import system from rholearn.utils.io import pickle_dict, unpickle_dict -def run_ri_fit(dft_settings: dict, hpc_settings: dict) -> None: +def run_ri_fit() -> None: """ - Runs a FHI-aims RI fit calculation according to the settings in `dft_settings`. + Runs a FHI-aims RI fitting calculation. """ - # Set the DFT settings globally - _set_settings_globally(dft_settings, hpc_settings) + # Get the DFT and HPC options + dft_options, hpc_options = _get_options() + + # Get the frames and indices + frames = system.read_frames_from_xyz(dft_options["XYZ"]) + frame_idxs = range(len(frames)) # Write submission script and run FHI-aims via sbatch array fname = "run-aims-ri.sh" hpc.write_aims_sbatch_array( fname=fname, - aims_command=AIMS_COMMAND, - array_idxs=FRAME_IDXS, - run_dir=RI_DIR, - dm_restart_dir=SCF_DIR, # use DM restart files - load_modules=HPC["load_modules"], - export_vars=HPC["export_vars"], - slurm_params=SLURM_PARAMS, + aims_command=dft_options["AIMS_COMMAND"], + array_idxs=frame_idxs, + run_dir=dft_options["RI_DIR"], + dm_restart_dir=dft_options["SCF_DIR"], # use DM restart files + load_modules=hpc_options["LOAD_MODULES"], + export_vars=hpc_options["EXPORT_VARIABLES"], + slurm_params=hpc_options["SLURM_PARAMS"], ) hpc.run_script(".", f"sbatch {fname}") return -def set_up_ri_fit_sbatch(dft_settings: dict, hpc_settings: dict) -> None: +def set_up_ri_fit_sbatch() -> None: """ Runs the RI fitting set up as an sbatch array job for each frame. """ - # Set the DFT settings globally - _set_settings_globally(dft_settings, hpc_settings) + # Get the DFT and HPC options + dft_options, hpc_options = _get_options() + + # Get the frames and indices + frames = system.read_frames_from_xyz(dft_options["XYZ"]) + frame_idxs = range(len(frames)) # Define the python command to run for the given frame python_command = ( 'python3 -c "from rholearn.aims_interface import ri_fit; ' - "from rholearn.utils import system;" - "from dft_settings import DFT_SETTINGS; " - "from hpc_settings import HPC_SETTINGS; " - "all_frames = system.read_frames_from_xyz(DFT_SETTINGS['XYZ']);" - 'ri_fit.set_up_ri_fit(DFT_SETTINGS, HPC_SETTINGS, "${ARRAY_IDX}", all_frames["${ARRAY_IDX}"]);' + 'ri_fit.set_up_ri_fit("${ARRAY_IDX}");' '"' ) @@ -65,77 +69,93 @@ def set_up_ri_fit_sbatch(dft_settings: dict, hpc_settings: dict) -> None: fname = "set-up-ri.sh" hpc.write_python_sbatch_array( fname=fname, - array_idxs=FRAME_IDXS, + array_idxs=frame_idxs, run_dir=lambda _: ".", python_command=python_command, - slurm_params=SLURM_PARAMS, + slurm_params=hpc_options["SLURM_PARAMS"], ) hpc.run_script(".", f"sbatch {fname}") return -def set_up_ri_fit(dft_settings: dict, hpc_settings: dict, frame_idx: int, frame: Frame) -> None: +def set_up_ri_fit(frame_idx: int) -> None: """ - Prepares the input files for an RI fit calculation for a single frame. + Prepares the input files for an RI fitting calculation for a single indexed frame. """ - - # Set the DFT settings globally - _set_settings_globally(dft_settings, hpc_settings) + + # Get the DFT and HPC options + dft_options, hpc_options = _get_options() + + # Get the frames and indices + frame = system.read_frames_from_xyz(dft_options["XYZ"])[frame_idx] # Retype masked atoms for the RI calculation - if MASK is not None: + if dft_options["MASK"] is not None: # Check that there are some active atoms in each frame assert ( - len(MASK["get_active_coords"](frame.positions)) > 0 + len(dft_options["MASK"]["get_active_coords"](frame.positions)) > 0 ), "No active atoms found in frame. Check the MASK settings." frame = mask.retype_masked_atoms( frame, - get_masked_coords=MASK["get_masked_coords"], + get_masked_coords=dft_options["MASK"]["get_masked_coords"], ) # Make RI dir and copy settings file - if not exists(RI_DIR(frame_idx)): - os.makedirs(RI_DIR(frame_idx)) - shutil.copy("dft_settings.py", RI_DIR(frame_idx)) + if not exists(dft_options["RI_DIR"](frame_idx)): + os.makedirs(dft_options["RI_DIR"](frame_idx)) + shutil.copy("dft-options.yaml", dft_options["RI_DIR"](frame_idx)) + shutil.copy("hpc-options.yaml", dft_options["RI_DIR"](frame_idx)) # Write the KS-orbital weights to file (if applicable) - _write_kso_weights_to_file(dft_settings, hpc_settings, frame_idx, frame) + _write_kso_weights_to_file(dft_options, hpc_options, frame_idx, frame) # Get control parameters - control_params = io.get_control_parameters_for_frame(frame, BASE_AIMS, RI, CUBE) + control_params = io.get_control_parameters_for_frame( + frame, dft_options["BASE_AIMS"], dft_options["RI"], dft_options["CUBE"] + ) # Write control.in and geometry.in to the RI dir - io.write_geometry(frame, RI_DIR(frame_idx)) + io.write_geometry(frame, dft_options["RI_DIR"](frame_idx)) io.write_control( frame, - RI_DIR(frame_idx), + dft_options["RI_DIR"](frame_idx), parameters=control_params, - species_defaults=SPECIES_DEFAULTS, + species_defaults=dft_options["SPECIES_DEFAULTS"], ) return -def process_ri_fit(dft_settings: dict, hpc_settings: dict) -> None: +def process_ri_fit(get_ovlp_cond_num: bool = False) -> None: """ - Processes the outputs of the RI fit calculations according to the settings in + Processes the outputs of the RI fitting calculation(s) """ - - # Set the DFT settings globally - _set_settings_globally(dft_settings, hpc_settings) + + # Get the DFT and HPC options + dft_options, hpc_options = _get_options() + + # Get the frames and indices + frames = system.read_frames_from_xyz(dft_options["XYZ"]) + frame_idxs = range(len(frames)) + + for A in frame_idxs: + shutil.copy("dft-options.yaml", dft_options["RI_DIR"](A)) + shutil.copy("hpc-options.yaml", dft_options["RI_DIR"](A)) python_command = ( 'python3 -c "from rholearn.aims_interface import parser; ' + "from rholearn.aims_interface import ri_fit; " + "dft_options, hpc_options = ri_fit._get_options(); " "parser.process_ri_outputs(" "aims_output_dir='.'," ' structure_idx="${ARRAY_IDX}",' - ' ovlp_cond_num=False,' - f" save_dir='{PROCESSED_DIR('${ARRAY_IDX}')}'," + f" ovlp_cond_num={'True' if get_ovlp_cond_num else 'False'}," + f" save_dir='{dft_options['PROCESSED_DIR']('${ARRAY_IDX}')}'," ");" "parser.process_df_error(" - f"aims_output_dir='{RI_DIR('${ARRAY_IDX}')}'," - f" save_dir='{PROCESSED_DIR('${ARRAY_IDX}')}'," + f"aims_output_dir='{dft_options['RI_DIR']('${ARRAY_IDX}')}'," + f" save_dir='{dft_options['PROCESSED_DIR']('${ARRAY_IDX}')}'," ')"' ) @@ -143,91 +163,93 @@ def process_ri_fit(dft_settings: dict, hpc_settings: dict) -> None: fname = "process-ri.sh" hpc.write_python_sbatch_array( fname=fname, - array_idxs=FRAME_IDXS, - run_dir=RI_DIR, + array_idxs=frame_idxs, + run_dir=dft_options["RI_DIR"], python_command=python_command, - slurm_params=SLURM_PARAMS, + slurm_params=hpc_options["SLURM_PARAMS"], ) hpc.run_script(".", "sbatch " + fname) -def _write_kso_weights_to_file(dft_settings: dict, hpc_settings: dict, A: int, frame: Frame) -> None: +def _write_kso_weights_to_file( + dft_options: dict, hpc_options: dict, A: int, frame: Frame +) -> None: """ Identifies the field to be constructed and writes the KS-orbital weights to file using the appropriate settings. """ - # Set the DFT settings globally - _set_settings_globally(dft_settings, hpc_settings) - - if FIELD_NAME == "edensity": # no weights required - # assert RI.get("ri_fit_total_density") is not None, ( + if dft_options["FIELD_NAME"] == "edensity": # no weights required + # assert dft_options["RI"].get("ri_fit_total_density") is not None, ( # "FHI-aims tag `ri_fit_total_density` must be set to `true`" - # f" for fitting to the `{FIELD_NAME}` field." + # f" for fitting to the `{dft_options["FIELD_NAME"]}` field." # ) - # assert RI.get("ri_fit_field_from_kso_weights") is None, ( + # assert dft_options["RI"].get("ri_fit_field_from_kso_weights") is None, ( # "FHI-aims tag `ri_fit_field_from_kso_weights` must not be specified" - # f" if fitting to the `{FIELD_NAME}` field." + # f" if fitting to the `{dft_options["FIELD_NAME"]}` field." # ) pass else: # calculate KSO weights - assert RI.get("ri_fit_total_density") is None, ( + assert dft_options["RI"].get("ri_fit_total_density") is None, ( "FHI-aims tag `ri_fit_total_density` must not be specified" - f" if fitting to the `{FIELD_NAME}` field." + f" if fitting to the `{dft_options['FIELD_NAME']}` field." ) - assert RI.get("ri_fit_field_from_kso_weights") is not None, ( + assert dft_options["RI"].get("ri_fit_field_from_kso_weights") is not None, ( "FHI-aims tag `ri_fit_field_from_kso_weights` must be set to `true`" - f" if fitting to the `{FIELD_NAME}` field." + f" if fitting to the `{dft_options['FIELD_NAME']}` field." ) # Get SCF calculation info and path to KS-orbital info - calc_info = unpickle_dict(join(SCF_DIR(A), "calc_info.pickle")) + calc_info = unpickle_dict(join(dft_options["SCF_DIR"](A), "calc_info.pickle")) - if FIELD_NAME == "edensity_from_weights": + if dft_options["FIELD_NAME"] == "edensity_from_weights": - kso_weights = orbitals.get_kso_weight_vector_e_density(SCF_DIR(A)) + kso_weights = orbitals.get_kso_weight_vector_e_density( + dft_options["SCF_DIR"](A) + ) - elif FIELD_NAME == "ildos": + elif dft_options["FIELD_NAME"] == "ildos": # Save LDOS settings - ldos_kwargs = {k: v for k, v in LDOS.items()} + ldos_kwargs = {k: v for k, v in dft_options["LDOS"].items()} ldos_kwargs["target_energy"] = calc_info[ldos_kwargs["target_energy"]] - pickle_dict(join(RI_DIR(A), "ldos_settings"), ldos_kwargs) + pickle_dict(join(dft_options["RI_DIR"](A), "ldos_settings"), ldos_kwargs) # Get KSO weights kso_weights = orbitals.get_kso_weight_vector_ildos( - aims_output_dir=SCF_DIR(A), **ldos_kwargs + aims_output_dir=dft_options["SCF_DIR"](A), **ldos_kwargs ) - elif FIELD_NAME == "homo": - kso_weights = get_kso_weight_vector_homo(SCF_DIR(A)) + elif dft_options["FIELD_NAME"] == "homo": + kso_weights = orbitals.get_kso_weight_vector_homo(dft_options["SCF_DIR"](A)) - elif FIELD_NAME == "lumo": - kso_weights = get_kso_weight_vector_lumo(SCF_DIR(A)) + elif dft_options["FIELD_NAME"] == "lumo": + kso_weights = orbitals.get_kso_weight_vector_lumo(dft_options["SCF_DIR"](A)) else: - raise ValueError(f"Unknown named field: {FIELD_NAME}") + raise ValueError(f"Unknown named field: {dft_options['FIELD_NAME']}") # Write to file - np.savetxt(join(RI_DIR(A), "ks_orbital_weights.in"), kso_weights) + np.savetxt(join(dft_options["RI_DIR"](A), "ks_orbital_weights.in"), kso_weights) -def _set_settings_globally(dft_settings: dict, hpc_settings: dict) -> None: +def _get_options() -> None: """ Sets the settings globally. Ensures the defaults are set first and then overwritten with user settings. """ - # Update DFT and ML defaults with user settings - dft_settings_ = dft_defaults.DFT_DEFAULTS - dft_settings_.update(dft_settings) - - # Set them globally - for settings_dict in [dft_settings_, hpc_settings]: - for key, value in settings_dict.items(): - globals()[key] = value + dft_options = get_options("dft") + hpc_options = get_options("hpc") + # Set some extra directories + dft_options["SCF_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "raw", f"{frame_idx}" + ) + dft_options["RI_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "raw", f"{frame_idx}", dft_options["RI_FIT_ID"] + ) + dft_options["PROCESSED_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "processed", f"{frame_idx}", dft_options["RI_FIT_ID"] + ) - # Set some directories - globals()["SCF_DIR"] = lambda frame_idx: join(DATA_DIR, "raw", f"{frame_idx}") - globals()["RI_DIR"] = lambda frame_idx: join(DATA_DIR, "raw", f"{frame_idx}", RI_FIT_ID) - globals()["PROCESSED_DIR"] = lambda frame_idx: join(DATA_DIR, "processed", f"{frame_idx}", RI_FIT_ID) + return dft_options, hpc_options diff --git a/rholearn/aims_interface/ri_rebuild.py b/rholearn/aims_interface/ri_rebuild.py index 01da842..86beb0a 100644 --- a/rholearn/aims_interface/ri_rebuild.py +++ b/rholearn/aims_interface/ri_rebuild.py @@ -4,43 +4,48 @@ import os from os.path import exists, join -from typing import Callable, Dict, List, Union +from typing import Callable, List -from chemfiles import Frame import numpy as np +from chemfiles import Frame from rholearn import mask from rholearn.aims_interface import hpc, io, parser -from rholearn.settings.defaults import dft_defaults +from rholearn.options import get_options from rholearn.utils import convert, system -def run_ri_rebuild(dft_settings: dict, hpc_settings: dict) -> None: +def run_ri_rebuild() -> None: """ Runs an RI fit rebuild calculation. If `MASK` settings are specified in ``dft_settings``, coefficients of masked atoms are set to zero before rebuilding. """ - # Set the DFT settings globally - _set_settings_globally(dft_settings, hpc_settings) + # Get the DFT and HPC options + dft_options, hpc_options = _get_options() + + # Get the frames and indices + frames = system.read_frames_from_xyz(dft_options["XYZ"]) + frame_idxs = range(len(frames)) # Retype masked atoms for the RI calculation - frames = system.read_frames_from_xyz(XYZ) - if globals().get("MASK") is not None: + if dft_options.get("MASK") is not None: frames = mask.retype_masked_atoms( frames, - get_masked_coords=MASK["get_masked_coords"], + get_masked_coords=dft_options["MASK"]["get_masked_coords"], ) coefficients = [] - for A, frame in zip(FRAME_IDXS, frames): + for A, frame in zip(frame_idxs, frames): # Load the basis set definition - lmax, nmax = parser.extract_basis_set_info(frame, RI_DIR(A)) + lmax, nmax = parser.extract_basis_set_info(frame, dft_options["RI_DIR"](A)) # Load the RI coefficients generated by the RI fitting procedure straight to # TensorMap format - coeff_numpy = np.loadtxt(join(RI_DIR(A), "ri_restart_coeffs.out")) + coeff_numpy = np.loadtxt( + join(dft_options["RI_DIR"](A), "ri_restart_coeffs.out") + ) # As a means of testing the conversion, convert to TensorMap and back coeff = convert.coeff_vector_ndarray_to_tensormap( @@ -54,11 +59,13 @@ def run_ri_rebuild(dft_settings: dict, hpc_settings: dict) -> None: # Mask and unmask coefficients if applicable - i.e. slice away masked samples # then refill with zeros - if globals().get("MASK") is not None: + if dft_options.get("MASK") is not None: coeff = mask.mask_coeff_vector( coeff_vector=coeff, - atom_idxs_to_keep=list(MASK["get_active_coords"](frame.positions)) - + list(MASK["get_buffer_coords"](frame.positions)), + atom_idxs_to_keep=list( + dft_options["MASK"]["get_active_coords"](frame.positions) + ) + + list(dft_options["MASK"]["get_buffer_coords"](frame.positions)), drop_empty_blocks=False, backend="numpy", ) @@ -83,17 +90,18 @@ def run_ri_rebuild(dft_settings: dict, hpc_settings: dict) -> None: # Now call the rebuild routine rebuild_field( - frame_idxs=FRAME_IDXS, + frame_idxs=frame_idxs, frames=frames, coefficients=coefficients, - rebuild_dir=REBUILD_DIR, - aims_command=AIMS_COMMAND, - base_settings=BASE_AIMS, - rebuild_settings=REBUILD, - cube_settings=CUBE, - species_defaults=SPECIES_DEFAULTS, - hpc_settings=HPC, - slurm_params=SLURM_PARAMS, + rebuild_dir=dft_options["REBUILD_DIR"], + aims_command=dft_options["AIMS_COMMAND"], + base_settings=dft_options["BASE_AIMS"], + rebuild_settings=dft_options["REBUILD"], + cube_settings=dft_options["CUBE"], + species_defaults=dft_options["SPECIES_DEFAULTS"], + slurm_params=hpc_options["SLURM_PARAMS"], + load_modules=hpc_options["LOAD_MODULES"], + export_vars=hpc_options["EXPORT_VARIABLES"], ) @@ -108,8 +116,9 @@ def rebuild_field( rebuild_settings: dict = None, cube_settings: dict = None, species_defaults: str, - hpc_settings: dict = None, slurm_params: dict = None, + load_modules: List[str] = None, + export_vars: List[str] = None, ) -> None: """ Takes a list of numpy arrays corresponding to RI coefficients `coefficients` for @@ -149,8 +158,8 @@ def rebuild_field( array_idxs=frame_idxs, run_dir=rebuild_dir, # callable to each structure dir dm_restart_dir=None, - load_modules=hpc_settings["load_modules"], - export_vars=hpc_settings["export_vars"], + load_modules=load_modules, + export_vars=export_vars, slurm_params=slurm_params, ) hpc.run_script(".", f"sbatch {fname}") @@ -158,23 +167,30 @@ def rebuild_field( return -def _set_settings_globally(dft_settings: dict, hpc_settings: dict) -> None: +def _get_options() -> None: """ Sets the settings globally. Ensures the defaults are set first and then overwritten with user settings. """ - # Update DFT and ML defaults with user settings - dft_settings_ = dft_defaults.DFT_DEFAULTS - dft_settings_.update(dft_settings) - - # Set them globally - for settings_dict in [dft_settings_, hpc_settings]: - for key, value in settings_dict.items(): - globals()[key] = value + dft_options = get_options("dft") + hpc_options = get_options("hpc") + # Set some extra directories + dft_options["SCF_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "raw", f"{frame_idx}" + ) + dft_options["RI_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "raw", f"{frame_idx}", dft_options["RI_FIT_ID"] + ) + dft_options["PROCESSED_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "processed", f"{frame_idx}", dft_options["RI_FIT_ID"] + ) + dft_options["REBUILD_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], + "raw", + f"{frame_idx}", + dft_options["RI_FIT_ID"], + "rebuild", + ) - # Set some directories - globals()["SCF_DIR"] = lambda frame_idx: join(DATA_DIR, "raw", f"{frame_idx}") - globals()["RI_DIR"] = lambda frame_idx: join(DATA_DIR, "raw", f"{frame_idx}", RI_FIT_ID) - globals()["REBUILD_DIR"] = lambda frame_idx: join(DATA_DIR, "raw", f"{frame_idx}", RI_FIT_ID, "rebuild") - globals()["PROCESSED_DIR"] = lambda frame_idx: join(DATA_DIR, "processed", f"{frame_idx}", RI_FIT_ID) + return dft_options, hpc_options diff --git a/rholearn/aims_interface/scf.py b/rholearn/aims_interface/scf.py index 382c059..364d7a4 100644 --- a/rholearn/aims_interface/scf.py +++ b/rholearn/aims_interface/scf.py @@ -2,80 +2,85 @@ For converging SCF calculations for a given system in FHI-aims. """ -import shutil import os +import shutil from os.path import exists, join -from rholearn.aims_interface import io, hpc +from rholearn.aims_interface import hpc, io +from rholearn.options import get_options from rholearn.utils import system -from rholearn.settings.defaults import dft_defaults -def run_scf(dft_settings: dict, hpc_settings: dict) -> None: +def run_scf() -> None: """ Runs a FHI-aims SCF calculation according to the settings in `dft_settings`. """ - # Set the DFT settings globally - _set_settings_globally(dft_settings, hpc_settings) + # Get the DFT and HPC options + dft_options, hpc_options = _get_options() - # Get the frames - all_frames = system.read_frames_from_xyz(XYZ) - frames = [all_frames[A] for A in FRAME_IDXS] + # Get the frames and indices + frames = system.read_frames_from_xyz(dft_options["XYZ"]) + frame_idxs = range(len(frames)) # Build the calculation settings for each frame in turn - for A, frame in zip(FRAME_IDXS, frames): + for A, frame in enumerate(frames): # Make RI dir and copy settings file - if not exists(SCF_DIR(A)): - os.makedirs(SCF_DIR(A)) - shutil.copy("dft_settings.py", SCF_DIR(A)) + if not exists(dft_options["SCF_DIR"](A)): + os.makedirs(dft_options["SCF_DIR"](A)) + shutil.copy("dft-options.yaml", dft_options["SCF_DIR"](A)) + shutil.copy("hpc-options.yaml", dft_options["SCF_DIR"](A)) # Get control parameters control_params = io.get_control_parameters_for_frame( - frame, BASE_AIMS, SCF, CUBE + frame, dft_options["BASE_AIMS"], dft_options["SCF"], dft_options["CUBE"] ) # Write input files - io.write_geometry(frame, SCF_DIR(A)) + io.write_geometry(frame, dft_options["SCF_DIR"](A)) io.write_control( frame, - SCF_DIR(A), + dft_options["SCF_DIR"](A), parameters=control_params, - species_defaults=SPECIES_DEFAULTS, + species_defaults=dft_options["SPECIES_DEFAULTS"], ) # Write submission script and run FHI-aims via sbatch array fname = "run-aims-scf.sh" hpc.write_aims_sbatch_array( fname=fname, - aims_command=AIMS_COMMAND, - array_idxs=FRAME_IDXS, - run_dir=SCF_DIR, # callable to each structure dir + aims_command=dft_options["AIMS_COMMAND"], + array_idxs=frame_idxs, + run_dir=dft_options["SCF_DIR"], # callable to each structure dir dm_restart_dir=None, - load_modules=HPC["load_modules"], - export_vars=HPC["export_vars"], - slurm_params=SLURM_PARAMS, + load_modules=hpc_options["LOAD_MODULES"], + export_vars=hpc_options["EXPORT_VARIABLES"], + slurm_params=hpc_options["SLURM_PARAMS"], ) hpc.run_script(".", f"sbatch {fname}") return -def process_scf(dft_settings: dict, hpc_settings: dict) -> None: +def process_scf() -> None: """ Parses aims.out files from SCF runs and saves them to the SCF directory. """ - + # Set the DFT settings globally - _set_settings_globally(dft_settings, hpc_settings) + dft_options, hpc_options = _get_options() + + # Get the frames and indices + frames = system.read_frames_from_xyz(dft_options["XYZ"]) + frame_idxs = range(len(frames)) python_command = ( "python3 -c" "'from rholearn.aims_interface import parser;" " from rholearn.utils.io import pickle_dict;" - " calc_info = parser.parse_aims_out(aims_output_dir=\".\");" - " pickle_dict(\"calc_info.pickle\", calc_info);" + ' calc_info = parser.parse_aims_out(aims_output_dir=".");' + ' pickle_dict("calc_info.pickle", calc_info);' "'" ) @@ -83,31 +88,31 @@ def process_scf(dft_settings: dict, hpc_settings: dict) -> None: fname = "run-process-scf.sh" hpc.write_python_sbatch_array( fname=fname, - array_idxs=FRAME_IDXS, - run_dir=SCF_DIR, + array_idxs=frame_idxs, + run_dir=dft_options["SCF_DIR"], python_command=python_command, - slurm_params=SLURM_PARAMS, + slurm_params=hpc_options["SLURM_PARAMS"], ) hpc.run_script(".", "sbatch " + fname) - -def _set_settings_globally(dft_settings: dict, hpc_settings: dict) -> None: +def _get_options() -> None: """ - Sets the settings globally. Ensures the defaults are set first and then + Gets the DFT and HPC options. Ensures the defaults are set first and then overwritten with user settings. """ - # Update DFT and ML defaults with user settings - dft_settings_ = dft_defaults.DFT_DEFAULTS - dft_settings_.update(dft_settings) - - # Set them globally - for settings_dict in [dft_settings_, hpc_settings]: - for key, value in settings_dict.items(): - globals()[key] = value + dft_options = get_options("dft") + hpc_options = get_options("hpc") + # Set some extra directories + dft_options["SCF_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "raw", f"{frame_idx}" + ) + dft_options["RI_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "raw", f"{frame_idx}", dft_options["RI_FIT_ID"] + ) + dft_options["PROCESSED_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "processed", f"{frame_idx}", dft_options["RI_FIT_ID"] + ) - # Set some directories - globals()["SCF_DIR"] = lambda frame_idx: join(DATA_DIR, "raw", f"{frame_idx}") - globals()["RI_DIR"] = lambda frame_idx: join(DATA_DIR, "raw", f"{frame_idx}", RI_FIT_ID) - globals()["PROCESSED_DIR"] = lambda frame_idx: join(DATA_DIR, "processed", f"{frame_idx}", RI_FIT_ID) + return dft_options, hpc_options diff --git a/rholearn/eval.py b/rholearn/eval.py index 12f685c..a92fadf 100644 --- a/rholearn/eval.py +++ b/rholearn/eval.py @@ -1,19 +1,18 @@ import os import time -from functools import partial from os.path import exists, join -from typing import List, Union +from typing import List import numpy as np import torch from rholearn import train_utils from rholearn.aims_interface import fields, ri_rebuild -from rholearn.settings.defaults import dft_defaults, ml_defaults +from rholearn.options import get_options from rholearn.utils import convert, io, system -def eval(dft_settings: dict, ml_settings: dict, hpc_settings: dict): +def eval(): """ Runs model evaluation in the following steps: 1. Load model @@ -22,36 +21,40 @@ def eval(dft_settings: dict, ml_settings: dict, hpc_settings: dict): 4. Evaluate MAE against reference fields """ t0_eval = time.time() + dft_options, hpc_options, ml_options = _get_options() - # ===== Set global settings ===== - _set_settings_globally( - dft_settings, ml_settings, hpc_settings - ) # must be in this order - _check_input_settings() + # Read frames and frame indices + frames = system.read_frames_from_xyz(dft_options["XYZ"]) + frame_idxs = list(range(len(frames))) + + _check_input_settings(dft_options, ml_options, frame_idxs) # ===== Setup ===== - log_path = join(ML_DIR, "logs/eval.log") - io.log(log_path, f"===== BEGIN =====") - io.log(log_path, f"Working directory: {ML_DIR}") + os.makedirs(join(ml_options["ML_DIR"], "outputs"), exist_ok=True) + log_path = join(ml_options["ML_DIR"], "outputs/eval.log") + io.log(log_path, "===== BEGIN =====") + io.log(log_path, f"Working directory: {ml_options['ML_DIR']}") # Random seed and dtype - torch.manual_seed(SEED) - torch.set_default_dtype(TORCH["dtype"]) + torch.manual_seed(ml_options["SEED"]) + torch.set_default_dtype(getattr(torch, ml_options["TRAIN"]["dtype"])) # Get a callable to the evaluation subdirectory, parametrized by frame idx - rebuild_dir = lambda frame_idx: join(EVAL_DIR(EVAL["eval_epoch"]), f"{frame_idx}") + rebuild_dir = lambda frame_idx: join( # noqa: E731 + ml_options["EVAL_DIR"](ml_options["EVAL"]["eval_epoch"]), f"{frame_idx}" + ) # ===== Get the test data ===== - io.log(log_path, f"Get the test IDs and frames") + io.log(log_path, "Get the test IDs and frames") _, _, test_id = train_utils.crossval_idx_split( # cross-validation split of idxs - frame_idxs=FRAME_IDXS, - n_train=N_TRAIN, - n_val=N_VAL, - n_test=N_TEST, - seed=SEED, + frame_idxs=frame_idxs, + n_train=ml_options["N_TRAIN"], + n_val=ml_options["N_VAL"], + n_test=ml_options["N_TEST"], + seed=ml_options["SEED"], ) - all_frames = system.read_frames_from_xyz(XYZ) + all_frames = system.read_frames_from_xyz(dft_options["XYZ"]) test_frames = [all_frames[A] for A in test_id] # ===== Load model and perform inference ===== @@ -66,11 +69,16 @@ def eval(dft_settings: dict, ml_settings: dict, hpc_settings: dict): io.log(log_path, msg) raise SystemExit(msg) - io.log(log_path, f"Load model from checkpoint at epoch {EVAL['eval_epoch']}") - model = torch.load(join(CHKPT_DIR(EVAL["eval_epoch"]), "model.pt")) + io.log( + log_path, + f"Load model from checkpoint at epoch {ml_options['EVAL']['eval_epoch']}", + ) + model = torch.load( + join(ml_options["CHKPT_DIR"](ml_options["EVAL"]["eval_epoch"]), "model.pt") + ) # Perform inference - io.log(log_path, f"Perform inference") + io.log(log_path, "Perform inference") t0_infer = time.time() test_preds_mts = model.predict(frames=test_frames, frame_idxs=test_id) dt_infer = time.time() - t0_infer @@ -80,7 +88,7 @@ def eval(dft_settings: dict, ml_settings: dict, hpc_settings: dict): io.log(log_path, train_utils.report_dt(dt_infer / len(test_id), " or per frame")) # ===== Rebuild fields ===== - io.log(log_path, f"Rebuild real-space field(s) in FHI-aims") + io.log(log_path, "Rebuild real-space field(s) in FHI-aims") # Convert predicted coefficients to flat numpy arrays test_preds_numpy = [ @@ -91,25 +99,24 @@ def eval(dft_settings: dict, ml_settings: dict, hpc_settings: dict): ] # Run rebuild routine - # rebuild_settings = {k: v for k, v in BASE_AIMS.items()} - # rebuild_settings.update({k: v for k, v in REBUILD.items()}) t0_build = time.time() ri_rebuild.rebuild_field( frame_idxs=test_id, frames=test_frames, coefficients=test_preds_numpy, rebuild_dir=rebuild_dir, - aims_command=AIMS_COMMAND, - base_settings=BASE_AIMS, - rebuild_settings=REBUILD, - cube_settings=CUBE, - species_defaults=SPECIES_DEFAULTS, - hpc_settings=HPC, - slurm_params=SLURM_PARAMS, + aims_command=dft_options["AIMS_COMMAND"], + base_settings=dft_options["BASE_AIMS"], + rebuild_settings=dft_options["REBUILD"], + cube_settings=dft_options["CUBE"], + species_defaults=dft_options["SPECIES_DEFAULTS"], + slurm_params=hpc_options["SLURM_PARAMS"], + load_modules=hpc_options["LOAD_MODULES"], + export_vars=hpc_options["EXPORT_VARIABLES"], ) # Wait for FHI-aims rebuild(s) to finish - io.log(log_path, f"Waiting for FHI-aims rebuild calculation(s) to finish...") + io.log(log_path, "Waiting for FHI-aims rebuild calculation(s) to finish...") while len(all_aims_outs) > 0: for aims_out in all_aims_outs: if exists(aims_out): @@ -125,19 +132,23 @@ def eval(dft_settings: dict, ml_settings: dict, hpc_settings: dict): ) # ===== Evaluate NMAE ===== - io.log(log_path, f"Evaluate MAE versus reference field type: {EVAL['target_type']}") + io.log( + log_path, + "Evaluate MAE versus reference field type:" + f" {ml_options['EVAL']['target_type']}", + ) nmaes = [] for A in test_id: # Load grid and predicted field - grid = np.loadtxt(join(RI_DIR(A), "partition_tab.out")) + grid = np.loadtxt(join(dft_options["RI_DIR"](A), "partition_tab.out")) rho_ml = np.loadtxt(join(rebuild_dir(A), "rho_rebuilt_ri.out")) # Load reference field - either SCF or RI - if EVAL["target_type"] == "scf": - rho_ref = np.loadtxt(join(RI_DIR(A), f"rho_scf.out")) + if ml_options["EVAL"]["target_type"] == "scf": + rho_ref = np.loadtxt(join(dft_options["RI_DIR"](A), "rho_scf.out")) else: - assert EVAL["target_type"] == "ri" - rho_ref = np.loadtxt(join(RI_DIR(A), f"rho_rebuilt_ri.out")) + assert ml_options["EVAL"]["target_type"] == "ri" + rho_ref = np.loadtxt(join(dft_options["RI_DIR"](A), "rho_rebuilt_ri.out")) # Get the MAE and normalization abs_error, norm = fields.field_absolute_error( @@ -178,62 +189,52 @@ def eval(dft_settings: dict, ml_settings: dict, hpc_settings: dict): io.log(log_path, train_utils.report_dt(dt_eval, "Evaluation complete (total time)")) -def _set_settings_globally( - dft_settings: dict, - ml_settings: dict, - hpc_settings: dict, -) -> None: +def _get_options(): """ - Sets the settings globally. Ensures the defaults are set first and then - overwritten with user settings. + Gets the DFT and ML options. Ensures the defaults are set first and then overwritten + with user settings. """ - # Update DFT and ML defaults with user settings - dft_settings_ = dft_defaults.DFT_DEFAULTS - ml_settings_ = ml_defaults.ML_DEFAULTS - dft_settings_.update(dft_settings) - ml_settings_.update(ml_settings) - - # Set them globally - for settings_dict in [dft_settings_, ml_settings_, hpc_settings]: - for key, value in settings_dict.items(): - globals()[key] = value - - # Set some directories - globals()["SCF_DIR"] = lambda frame_idx: join(DATA_DIR, "raw", f"{frame_idx}") - globals()["RI_DIR"] = lambda frame_idx: join( - DATA_DIR, "raw", f"{frame_idx}", RI_FIT_ID - ) - globals()["PROCESSED_DIR"] = lambda frame_idx: join( - DATA_DIR, "processed", f"{frame_idx}", RI_FIT_ID - ) - # Run directory is just the current directory - globals()["ML_DIR"] = os.getcwd() + dft_options = get_options("dft") + hpc_options = get_options("hpc") + ml_options = get_options("ml") - # Callable directory path to checkpoint. parametrized by epoch number - globals()["CHKPT_DIR"] = train_utils.create_subdir(os.getcwd(), "checkpoint") - globals()["EVAL_DIR"] = train_utils.create_subdir(os.getcwd(), "evaluation") + # Set some extra directories + dft_options["SCF_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "raw", f"{frame_idx}" + ) + dft_options["RI_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "raw", f"{frame_idx}", dft_options["RI_FIT_ID"] + ) + dft_options["PROCESSED_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "processed", f"{frame_idx}", dft_options["RI_FIT_ID"] + ) + ml_options["ML_DIR"] = os.getcwd() + ml_options["CHKPT_DIR"] = train_utils.create_subdir(os.getcwd(), "checkpoint") + ml_options["EVAL_DIR"] = train_utils.create_subdir(os.getcwd(), "evaluation") - # Directory for the log file(s) - os.makedirs(join(ML_DIR, "logs"), exist_ok=True) + return dft_options, hpc_options, ml_options -def _check_input_settings(): +def _check_input_settings(dft_options: dict, ml_options: dict, frame_idxs: List[int]): """ - Checks input settings for validatity. Assumes they have already been set - globally, i.e. by :py:fun:`set_settings_gloablly`. + Checks input settings for validity. Assumes they have already been set + globally, i.e. by :py:fun:`set_settings_globally`. """ - if not os.path.exists(XYZ): - raise FileNotFoundError(f"XYZ file not found at path: {XYZ}") - if N_TRAIN <= 0: + if not os.path.exists(dft_options["XYZ"]): + raise FileNotFoundError(f"XYZ file not found at path: {dft_options['XYZ']}") + if ml_options["N_TRAIN"] <= 0: raise ValueError("must have size non-zero training set") - if N_VAL <= 0: + if ml_options["N_VAL"] <= 0: raise ValueError("must have size non-zero validation set") - if len(FRAME_IDXS) < N_TRAIN + N_VAL + N_TEST: + if ( + len(frame_idxs) + < ml_options["N_TRAIN"] + ml_options["N_VAL"] + ml_options["N_TEST"] + ): raise ValueError( "the sum of sizes of training, validation, and test" " sets must be <= the number of frames" ) - if EVAL["target_type"] not in ["scf", "ri"]: + if ml_options["EVAL"]["target_type"] not in ["scf", "ri"]: raise ValueError("EVAL['target_type'] must be 'scf' or 'ri'") diff --git a/rholearn/hpc.py b/rholearn/hpc.py index da8c3de..0b7556a 100644 --- a/rholearn/hpc.py +++ b/rholearn/hpc.py @@ -1,9 +1,10 @@ """ Module for defining and running HPC scripts for model training. """ + import os -from os.path import exists, join import shutil +from os.path import exists, join def run_training_sbatch(run_dir: str, python_command: str, **kwargs) -> None: diff --git a/rholearn/loss.py b/rholearn/loss.py index 0e4486a..12358a7 100644 --- a/rholearn/loss.py +++ b/rholearn/loss.py @@ -3,10 +3,10 @@ spherical basis. """ -from typing import List, Optional, Union +from typing import Optional -import torch import metatensor.torch as mts +import torch class RhoLoss(torch.nn.Module): @@ -55,8 +55,9 @@ def __init__( if truncated is None: truncated = False assert normalized is None, ( - "``normalized`` must be None, as non-normalized and normalized basis sets are" - " treated equivalently by this class for non-orthogonal basis sets" + "``normalized`` must be None, as non-normalized and normalized" + " basis sets are treated equivalently by this class for" + " non-orthogonal basis sets" ) # Set attributes @@ -185,7 +186,7 @@ def _forward_nonorthogonal( target_c=target_c, check_metadata=check_metadata, ) - + if not self._truncated: assert target_c is not None, ( "if evaluating the non-truncated loss with the overlap matrix," @@ -481,7 +482,8 @@ def _cSc( def _Sc( - coefficients: mts.TensorMap, overlap: mts.TensorMap, + coefficients: mts.TensorMap, + overlap: mts.TensorMap, ) -> mts.TensorMap: """ Performs the matrix multiplication: @@ -540,7 +542,7 @@ def _dot(vector_1: mts.TensorMap, vector_2: mts.TensorMap) -> torch.Tensor: .. math:: v_1 . v_2 - + where ``vector_1`` is the vector "v_1" and ``vector_2`` is the vector "v_2". The Both are assumed to have equivalent metadata. Returns a scalar. """ diff --git a/rholearn/mask.py b/rholearn/mask.py index b6243f3..14e11ca 100644 --- a/rholearn/mask.py +++ b/rholearn/mask.py @@ -2,16 +2,12 @@ Module for masking :py:class:`chemfile.Frame` objects """ -from itertools import product from typing import Callable, List, Optional, Tuple, Union -import numpy as np -import torch - -from chemfiles import Frame - import metatensor import metatensor.torch +import numpy as np +from chemfiles import Frame from rholearn.utils import _dispatch, system diff --git a/rholearn/model.py b/rholearn/model.py index 8d5f60f..303dcf5 100644 --- a/rholearn/model.py +++ b/rholearn/model.py @@ -4,12 +4,10 @@ from typing import Callable, List, Optional, Tuple, Union -from chemfiles import Atom, Frame -import torch - import metatensor.torch as mts -from metatensor.torch.learn.nn import ModuleMap - +import torch +from chemfiles import Atom, Frame +from metatensor.torch.learn import nn from rascaline.torch import SphericalExpansion from rascaline.torch.utils import DensityCorrelations @@ -27,8 +25,10 @@ def __init__( self, atom_types: List[int], spherical_expansion_hypers: dict, + n_correlations: int, dtype: torch.dtype, device: torch.device, + angular_cutoff: Optional[int] = None, ) -> None: super().__init__() @@ -37,19 +37,62 @@ def __init__( self._spherical_expansion_hypers = spherical_expansion_hypers self._spherical_expansion = SphericalExpansion(**spherical_expansion_hypers) - n_correlations = 1 # for power spectrum + self._n_correlations = n_correlations + + if angular_cutoff is None: + max_angular = spherical_expansion_hypers["max_angular"] * ( + n_correlations + 1 + ) + else: + max_angular = angular_cutoff + self._max_angular = max_angular + self._angular_cutoff = angular_cutoff + self._dtype = dtype + self._device = device + self._density_correlations = DensityCorrelations( - max_angular=spherical_expansion_hypers["max_angular"] * (n_correlations + 1), + n_correlations=n_correlations, + max_angular=max_angular, skip_redundant=True, dtype=dtype, device=device, ) + def compute_density( + self, + frames: List[Frame], + selected_samples: Optional[mts.Labels] = None, + ) -> mts.TensorMap: + """ + Computes the density for the given frames. + + If ``selected_samples`` is passed, the density :py:class:`TensorMap` is + re-indexed along the "system" dimension to match the indices in + ``selected_samples``. + """ + # Compute Spherical Expansion + density = self._spherical_expansion.compute( + system.frame_to_atomistic_system(frames), + selected_samples=selected_samples, + ) + + # Move 'neighbor_type' to properties, accounting for neighbor types not + # necessarily present in the frames but present globally + density = density.keys_to_properties( + keys_to_move=mts.Labels( + names=["neighbor_type"], + values=torch.tensor(self._atom_types).reshape(-1, 1), + ) + ) + + return density + def compute( self, frames: List[Frame], selected_samples: Optional[mts.Labels] = None, selected_keys: Optional[mts.Labels] = None, + compute_metadata: bool = False, ) -> mts.TensorMap: """ Takes as input a :py:class:`chemfiles.Frame` frames. Computes an equivariant @@ -76,27 +119,29 @@ def compute( :param selected_keys: a :py:class:`mts.Labels` object containing the keys to select from the descriptor. If None, all keys are computed. """ - # Compute Spherical Expansion - density = self._spherical_expansion.compute( - system.frame_to_atomistic_system(frames), - selected_samples=selected_samples, - ) + # Compute density + density = self.compute_density(frames, selected_samples) - # Move 'neighbor_type' to properties, accounting for neighbor types not - # necessarily present in the frames but present globally - density = density.keys_to_properties( - keys_to_move=mts.Labels( - names=["neighbor_type"], - values=torch.tensor(self._atom_types).reshape(-1, 1), + # Compute lambda-SOAP + if compute_metadata: + descriptor = self._density_correlations.compute_metadata( + density, + selected_keys=selected_keys, + angular_cutoff=self._angular_cutoff, + ) + else: + descriptor = self._density_correlations.compute( + density, + selected_keys=selected_keys, + angular_cutoff=self._angular_cutoff, ) - ) - # Compute lambda-SOAP - descriptor = self._density_correlations.compute( - density, - selected_keys=selected_keys, - ) - descriptor = descriptor.keys_to_properties(["l_1", "l_2"]) + cg_key_names = [] + for i in range(1, self._n_correlations + 2): + cg_key_names += [f"l_{i}"] + if i > 2: + cg_key_names += [f"k_{i-1}"] + descriptor = descriptor.keys_to_properties(cg_key_names) return descriptor @@ -105,6 +150,7 @@ def forward( frames: List[Frame], selected_samples: Optional[mts.Labels] = None, selected_keys: Optional[mts.Labels] = None, + compute_metadata: bool = False, ) -> Union[mts.TensorMap, List[mts.TensorMap]]: """ Calls the :py:meth:`compute` method. @@ -113,13 +159,18 @@ def forward( frames=frames, selected_samples=selected_samples, selected_keys=selected_keys, + compute_metadata=compute_metadata, ) def __repr__(self) -> str: return ( - f"DescriptorCalculator(" + "DescriptorCalculator(" f"\n\tatom_types={self._atom_types}," f"\n\tspherical_expansion_hypers={self._spherical_expansion_hypers}," + f"\n\tn_correlations={self._n_correlations}," + f"\n\tangular_cutoff={self._angular_cutoff}," + f"\n\tdtype={self._dtype}," + f"\n\tdevice={self._device}," "\n)" ) @@ -137,18 +188,24 @@ class RhoModel(torch.nn.Module): these types. :param spherical_expansion_hypers: `dict`, the hypers for the spherical expansion calculator. - :param density_correlations_hypers: `dict`, the hypers for the density correlations - calculator. + :param n_correlations: `int`, the number of Clebsch Gordan tensor products to take + of the spherical expansion. This builds the body order of the equivariant + descriptor. ``n_correlations=1`` forms an equivariant power spectrum + ("lambda-SOAP)", ``n_correlations=2`` forms an equivariant bispectrum, etc. :param net: `Callable`, a callable function containing the NN architecture as a `torch.nn.Module`. Has input arguments that correspond only to model metadata, i.e. `in_keys`, `invariant_key_idxs`,`in_properties`, and `out_properties`, and returns a fully initialized `torch.nn.Module` once called. - :param dtype: `torch.dtype`, the data type for the model. - :param device: `torch.device`, the device for the model. :param get_selected_atoms: `Callable`, an optional callable function that returns the indices of atoms to compute descriptors for. The callable should take a single :py:class:`chemfiles.Frame` object as input and return a list of integers. + :param dtype: `torch.dtype`, the data type for the model. + :param device: `torch.device`, the device for the model. + :param angular_cutoff: `int`, the maximum angular momentum to compute in + intermediate Clebsch Gordan tensor products. If None, the maximum angular + momentum is set to `spherical_expansion_hypers["max_angular"] * (n_correlations + + 1)`. """ def __init__( @@ -156,10 +213,13 @@ def __init__( *, target_basis: mts.Labels, spherical_expansion_hypers: dict, - net: Callable, + n_correlations: int, + layer_norm: bool = False, + nn_layers: Optional[List[dict]] = None, get_selected_atoms: Optional[Callable] = None, dtype: torch.dtype = torch.float64, device: torch.device = "cpu", + angular_cutoff: Optional[int] = None, ) -> None: super().__init__() @@ -183,12 +243,17 @@ def __init__( self._descriptor_calculator = _DescriptorCalculator( atom_types=self._atom_types, spherical_expansion_hypers=spherical_expansion_hypers, + n_correlations=n_correlations, dtype=dtype, device=device, + angular_cutoff=angular_cutoff, ) # Set metadata self._in_keys = _target_basis_set_to_in_keys(self._target_basis) + self._invariant_key_idxs = [ + i for i, key in enumerate(self._in_keys) if key["o3_lambda"] == 0 + ] self._in_properties = _atom_types_to_descriptor_basis_in_properties( self._in_keys, self._descriptor_calculator, @@ -199,25 +264,98 @@ def __init__( ) # Set NN - self._set_net(net) + self._set_net(layer_norm, nn_layers) # For learning on a subset of atoms self._get_selected_atoms = get_selected_atoms - def _set_net(self, net: Callable) -> None: + def _set_net( + self, layer_norm: bool = False, nn_layers: Optional[List[callable]] = None + ) -> None: """ Initializes the NN by calling the `net` Callable passed to the constructor. The NN is initialized with the model metadata, i.e. the attributes ``_in_keys``, ``_in_properties``, and ``_out_properties``, and the torch settings ``_dtype`` and ``_device``. """ - self._net = net( - in_keys=self._in_keys, - in_properties=self._in_properties, - out_properties=self._out_properties, - dtype=self._dtype, - device=self._device, - ) + if nn_layers is None: + nn_layers = [] + + init_layers = [] + + # Start with a layer norm if requested + if layer_norm: + init_layers.append( + nn.InvariantLayerNorm( + in_keys=self._in_keys, + invariant_key_idxs=self._invariant_key_idxs, + in_features=[ + len(in_props) + for key, in_props in zip(self._in_keys, self._in_properties) + if key["o3_lambda"] == 0 + ], + ) + ) + + # If no layers passed, just use a linear layer + if len(nn_layers) == 0: + init_layers.append( + nn.EquivariantLinear( + in_keys=self._in_keys, + invariant_key_idxs=self._invariant_key_idxs, + in_features=[len(in_props) for in_props in self._in_properties], + out_properties=self._out_properties, + bias=True, + dtype=self._dtype, + device=self._device, + ) + ) + else: + for layer_i, layer in enumerate(nn_layers): + # Update layer-specific args with ones required by all modules + assert len(layer) == 1, "Each layer must be a dict with a single key" + module_name, args = layer.popitem() + args.update( + dict( + in_keys=self._in_keys, + invariant_key_idxs=self._invariant_key_idxs, + ) + ) + if module_name == "EquivariantLinear": + args.update(dict(dtype=self._dtype, device=self._device)) + + # If the first layer, the in_features need setting dynamically + if layer_i == 0: + assert ( + "out_features" in args + ), "'out_features' must be passed for the first layer" + args.update( + dict( + in_features=[ + len(in_props) for in_props in self._in_properties + ] + ) + ) + + # If the last layer, the out_properties need setting dynamically instead + # of out_features + if layer_i == len(nn_layers) - 1: + assert ( + "in_features" in args + ), "'in_features' must be passed for the last layer" + assert ( + "out_features" not in args + ), "'out_features' must not be passed for the last layer" + assert ( + "out_properties" not in args + ), "'out_properties' must be passed for the last layer" + args.update(dict(out_properties=self._out_properties)) + + # Initialize the layer + init_layers.append(getattr(nn, module_name)(**args)) + + # Build the sequential NN + self._net = nn.Sequential(self._in_keys, *init_layers) def _get_selected_samples(self, frames: List[Frame]) -> mts.Labels: """ @@ -415,7 +553,7 @@ def predict( f"Expected `frames` to be a list of Frames, got {type(frames)}" ) - if not all([isinstance(f, Frame) for f in frames]): + if not all([isinstance(frame, Frame) for frame in frames]): raise ValueError("Expected `frames` to be a List[Frame]") if frame_idxs is None: @@ -436,7 +574,7 @@ def predict( # Unmask the predictions if necessary predictions_unmasked = [] - for frame, frame_idx, pred in zip(systems, system_ids, predictions): + for frame, frame_idx, pred in zip(frames, frame_idxs, predictions): pred_unmasked = mask.unmask_coeff_vector( coeff_vector=pred, frame=frame, @@ -450,13 +588,13 @@ def predict( return predictions_unmasked - def __getitem__(self, i: int) -> ModuleMap: + def __getitem__(self, i: int) -> nn.ModuleMap: """ Gets the i-th module (i.e. corresponding to the i-th key/block) of the NN. """ return self._net.module_map[i] - def __iter__(self) -> Tuple[mts.LabelsEntry, ModuleMap]: + def __iter__(self) -> Tuple[mts.LabelsEntry, nn.ModuleMap]: """ Iterates over the model's NN modules, returning the key and block NN in a tuple. """ @@ -464,20 +602,20 @@ def __iter__(self) -> Tuple[mts.LabelsEntry, ModuleMap]: def __repr__(self) -> str: representation = ( - f"RhoModel(" - + f"\n target_basis=" + "RhoModel(" + + "\n target_basis=" + str(self._target_basis).replace("\t", "\t").replace("\n", "\n ") - + f"\n descriptor_calculator=" + + "\n descriptor_calculator=" + str(self._descriptor_calculator).replace("\t", "\t").replace("\n", "\n ") ) - representation += f"\n net=" + representation += "\n net=" for key, block_nn in self: representation += f"\n {key}:" - representation += f"\n\t" + str(block_nn).replace("\n", "\n\t") + representation += "\n\t" + str(block_nn).replace("\n", "\n\t") representation += f"\n dtype={self._dtype}," representation += f"\n device={self._device}," - representation += f"\n)" + representation += "\n)" return representation @@ -498,7 +636,9 @@ def _reindex_tensormap( assert tensor.sample_names[0] == "system" index_mapping = {i: A for i, A in enumerate(system_ids)} - new_row = lambda row: [index_mapping[row[0].item()]] + [i for i in row[1:]] + + def new_row(row): + return [index_mapping[row[0].item()]] + [i for i in row[1:]] new_blocks = [] for block in tensor.blocks(): @@ -609,7 +749,11 @@ def _atom_types_to_descriptor_basis_in_properties( ), position=[0, 0, 10 * i], ) - descriptor = descriptor_calculator(frames=[dummy_frame]) + descriptor = descriptor_calculator( + frames=[dummy_frame], + selected_keys=in_keys, + compute_metadata=True, + ) return [descriptor[key].properties for key in in_keys] diff --git a/rholearn/options/__init__.py b/rholearn/options/__init__.py new file mode 100644 index 0000000..ec48712 --- /dev/null +++ b/rholearn/options/__init__.py @@ -0,0 +1 @@ +from .options import get_defaults, get_options, update_options # noqa: F401 diff --git a/rholearn/options/dft-defaults.yaml b/rholearn/options/dft-defaults.yaml new file mode 100644 index 0000000..931f080 --- /dev/null +++ b/rholearn/options/dft-defaults.yaml @@ -0,0 +1,42 @@ +# Physical settings for running FHI-aims +BASE_AIMS: + xc: pbe0 + spin: none + charge: 0 + relativistic: atomic_zora scalar + +# For SCF procedure +SCF: + elsi_restart: write 1000 + output: cube total_density + +# For RI-fitting procedure +RI: + ri_full_output: true + ri_density_restart: write + default_max_l_prodbas: null + default_prodbas_acc: 1e-5 + elsi_restart: read + ri_skip_scf: true + ri_ovlp_write_triu: true + +# For rebuilding fields +REBUILD: + ri_density_restart: read 0 + ri_full_output: true + default_max_l_prodbas: null # must be the same as RI option + default_prodbas_acc: 1e-5 # must be the same as RI option + output: cube total_density + +# Cube grid settings +CUBE: + n_points: [100, 100, 100] + +# A unique ID for the RI fit procedure +RI_FIT_ID: edensity + +# The name of the electronic density field +FIELD_NAME: edensity + +# For sample masking +MASK: null diff --git a/rholearn/options/ml-defaults.yaml b/rholearn/options/ml-defaults.yaml new file mode 100644 index 0000000..4f241a1 --- /dev/null +++ b/rholearn/options/ml-defaults.yaml @@ -0,0 +1,87 @@ +# Define a seed. This is used to shuffle frame indices for cross-validation splits and +# initialize model parameters +SEED: 42 + +# Rascaline SphericalExpansion hyperparameters +SPHERICAL_EXPANSION_HYPERS: + cutoff: 3.0 # Angstrom + max_radial: 8 # Exclusive + max_angular: 5 # Inclusive + atomic_gaussian_width: 0.3 + radial_basis: + Gto: {} + cutoff_function: + ShiftedCosine: + width: 0.1 + center_atom_weight: 1.0 + radial_scaling: + Willatt2018: + exponent: 7 + rate: 1 + scale: 2.0 + +# Number of CG tensor products to correlate spherical expansion +N_CORRELATIONS: 1 + +# Max angular momentum to compute in CG products. Anything < +# SPHERICAL_EXPANSION_HYPERS["max_angular"] * (N_CORRELATIONS + 1) loses information but +# speeds up computation. +ANGULAR_CUTOFF: null + +# Value to cutoff the overlap matrix (Angstrom) +OVERLAP_CUTOFF: null + +# For training the model +TRAIN: + device: cpu + dtype: float64 # important for model accuracy + batch_size: 1 + n_epochs: 501 # number of total epochs to run. End in a 1, i.e. 20001. + restart_epoch: null # epoch of last saved checkpoint, or None for no restart + val_interval: 50 # validate every x intervals + log_interval: 50 # epoch interval at which to log metrics + checkpoint_interval: 50 # save model and optimizer state every x intervals + +# For evaluating a model checkpoint +EVAL: + eval_epoch: best + target_type: ri # evaluate MAE against SCF ("scf") or RI ("ri") scalar field + +# Args for Adam optimizer +OPTIMIZER_ARGS: + lr: 0.1 + +# Args for StepLR scheduler +SCHEDULER_ARGS: + step_size: 10 # NOTE: this is per validation step + gamma: 0.1 + +# Training and validation loss function arguments +TRAIN_LOSS_FN_ARGS: # full, non-truncated loss + orthogonal: false + truncated: false +VAL_LOSS_FN_ARGS: # validation is *always* the full, non-truncated loss + orthogonal: false + truncated: false + +# Data names, must be compatible with the data expected by the loss functions above +TRAIN_DATA_NAMES: + target_c: ri_coeffs.npz + target_w: ri_projs.npz + overlap: ri_ovlp.npz +VAL_DATA_NAMES: + target_c: ri_coeffs.npz + target_w: ri_projs.npz + overlap: ri_ovlp.npz + +# Whether to pass invariant blocks of the descriptor through a learnable layer norm +DESCRIPTOR_LAYER_NORM: False + +# Neural network architecture +NN_LAYERS: null + +# For masking +GET_SELECTED_ATOMS: null + +# Pretrained model for fine-tuning +PRETRAINED_MODEL: null diff --git a/rholearn/options/options.py b/rholearn/options/options.py new file mode 100644 index 0000000..463f0bf --- /dev/null +++ b/rholearn/options/options.py @@ -0,0 +1,61 @@ +from os.path import dirname, join, realpath + +import yaml + +DIR_PATH = dirname(realpath(__file__)) + + +def get_options(options_type: str): + """ + Load the DFT user options from the dft-options.yaml file and override the + corresponding DFT defaults. + + The user options are read from a yaml in the directory in which this function is + called from. + + By contrast the defaults are read from the dft-defaults.yaml file in the + :py:mod:`rholearn.options` module. + """ + assert options_type in [ + "dft", + "ml", + "hpc", + ], f"Invalid options_type {options_type}. Must be 'dft' or 'ml'." + + # First get the defaults + if options_type == "hpc": + defaults = {} + else: + defaults = get_defaults(options_type) + + # Now update with user settings + with open(f"{options_type}-options.yaml", "r") as f: + user = yaml.safe_load(f) + + return update_options(defaults, user) + + +def get_defaults(options_type: str): + """ + Load either the DFT or ML defaults from the dft-defaults.yaml or ml-defaults.yaml + file, if ``options_type`` is "dft" or "ml" respectively. + """ + assert options_type in [ + "dft", + "ml", + ], f"Invalid options_type {options_type}. Must be 'dft' or 'ml'." + + with open(join(DIR_PATH, f"{options_type}-defaults.yaml"), "r") as f: + return yaml.safe_load(f) + + +def update_options(default, user): + """ + Update the default configuration with the user configuration. + """ + for key, value in user.items(): + if isinstance(value, dict): + default[key] = update_options(default.get(key, {}), value) + else: + default[key] = value + return default diff --git a/rholearn/settings/README.md b/rholearn/settings/README.md deleted file mode 100644 index 2dfbf37..0000000 --- a/rholearn/settings/README.md +++ /dev/null @@ -1,3 +0,0 @@ -This directory contains the settings files needed to use `rholearn`. The `defaults/` folder contains default values for running DFT data generation with `FHI-aims` and ML training with `rholearn`. - -The `user/` folder lets user settings be defined which override the default settings. All files found in `user` should be copied to the user's run directory. They are intended to be used as local module imports, to exist in the directory in which `rholearn` commands should be run. \ No newline at end of file diff --git a/rholearn/settings/__init__.py b/rholearn/settings/__init__.py deleted file mode 100644 index e69de29..0000000 diff --git a/rholearn/settings/defaults/__init__.py b/rholearn/settings/defaults/__init__.py deleted file mode 100644 index e69de29..0000000 diff --git a/rholearn/settings/defaults/dft_defaults.py b/rholearn/settings/defaults/dft_defaults.py deleted file mode 100644 index 77402fd..0000000 --- a/rholearn/settings/defaults/dft_defaults.py +++ /dev/null @@ -1,56 +0,0 @@ -""" -Default settings for running DFT and RI procedures in FHI-aims. -""" - -# Physical settings for running FHI-aims -BASE_AIMS = { - "xc": "pbe0", - "spin": "none", - "charge": 0, - "relativistic": "atomic_zora scalar", -} - -# For SCF procedure -SCF = { - "elsi_restart": "write 1000", - "output": "cube total_density", -} - -# For RI-fitting procedure -RI = { - "ri_full_output": True, - "ri_density_restart": "write", - "default_prodbas_acc": 1e-5, - "elsi_restart": "read", - "ri_skip_scf": True, - "ri_ovlp_write_triu": True, -} - -# For rebuilding fields -REBUILD = { - "ri_density_restart": "read 0", - "ri_full_output": True, - "default_max_l_prodbas": RI.get("default_max_l_prodbas"), - "default_prodbas_acc": RI.get("default_prodbas_acc"), - "output": "cube total_density", -} - -# Cube grid settings -CUBE = { - "n_points": (100, 100, 100), -} - -# A unique ID for the RI fit procedure -RI_FIT_ID = "edensity" - -# Final dictionary of DFT settings -DFT_DEFAULTS = { - "BASE_AIMS": BASE_AIMS, - "SCF": SCF, - "RI": RI, - "REBUILD": REBUILD, - "CUBE": CUBE, - "RI_FIT_ID": RI_FIT_ID, - "FIELD_NAME": "edensity", - "MASK": None, -} \ No newline at end of file diff --git a/rholearn/settings/defaults/ml_defaults.py b/rholearn/settings/defaults/ml_defaults.py deleted file mode 100644 index 833478a..0000000 --- a/rholearn/settings/defaults/ml_defaults.py +++ /dev/null @@ -1,98 +0,0 @@ -""" -Defaults for running model training. -""" - -from functools import partial - -import torch -from rholearn.loss import RhoLoss - -# Define a seed. This is used to shuffle frame indices for cross-validation splits and -# intialize model parameters -SEED = 42 - -# Rascaline SphericalExpansion hyperparameters -SPHERICAL_EXPANSION_HYPERS = { - "cutoff": 3.0, # Angstrom - "max_radial": 8, # Exclusive - "max_angular": 5, # Inclusive - "atomic_gaussian_width": 0.3, - "radial_basis": {"Gto": {}}, - "cutoff_function": {"ShiftedCosine": {"width": 0.1}}, - "center_atom_weight": 1.0, - "radial_scaling": {"Willatt2018": {"exponent": 4, "rate": 1, "scale": 3.5}}, -} - -# Value to cutoff the overlap matrix (Angstrom) -OVERLAP_CUTOFF = None - -# For training the model -TRAIN = { - "batch_size": 1, - "n_epochs": 501, # number of total epochs to run. End in a 1, i.e. 20001. - "restart_epoch": None, # The epoch of the last saved checkpoint, or None for no restart - "val_interval": 50, # validate every x intervals - "log_interval": 50, # epoch interval at which to log metrics - "checkpoint_interval": 50, # save model and optimizer state every x intervals -} - -# For evaluating a model checkpoint -EVAL = { - "eval_epoch": "best", - "target_type": "ri", # evaluate MAE against SCF ("scf") or RI ("ri") scalar field -} - -# Torch factory settings -TORCH = { - "dtype": torch.float64, # important for model accuracy - "device": torch.device(type="cpu"), -} - -# Optimizer, partially initialized -OPTIMIZER = partial(torch.optim.Adam, **{"lr": 1e-1}) - -# Scheduler, partially initialized -SCHEDULER = partial( - torch.optim.lr_scheduler.StepLR, - **{"step_size": 10, "gamma": 0.1} # NOTE: this is per validation step -) - -# Training and validation loss functions -TRAIN_LOSS_FN = RhoLoss( # full, non-truncated loss - orthogonal=False, - truncated=False, -) -VAL_LOSS_FN = RhoLoss( # validation is *always* the full, non-truncated loss - orthogonal=False, - truncated=False, -) - -# Data names, must be compatible with the data expected by the loss functions above -TRAIN_DATA_NAMES = { - "target_c": "ri_coeffs.npz", - "target_w": "ri_projs.npz", - "overlap": "ri_ovlp.npz", -} -VAL_DATA_NAMES = { - "target_c": "ri_coeffs.npz", - "target_w": "ri_projs.npz", - "overlap": "ri_ovlp.npz", -} - -# Final dict of all global variables defined above -ML_DEFAULTS = { - "EVAL": EVAL, - "GET_SELECTED_ATOMS": None, - "OPTIMIZER": OPTIMIZER, - "OVERLAP_CUTOFF": OVERLAP_CUTOFF, - "PRETRAINED_MODEL": None, - "SCHEDULER": SCHEDULER, - "SPHERICAL_EXPANSION_HYPERS": SPHERICAL_EXPANSION_HYPERS, - "TORCH": TORCH, - "TRAIN": TRAIN, - "TRAIN_DATA_NAMES": TRAIN_DATA_NAMES, - "TRAIN_LOSS_FN": TRAIN_LOSS_FN, - "SEED": SEED, - "VAL_DATA_NAMES": VAL_DATA_NAMES, - "VAL_LOSS_FN": VAL_LOSS_FN, -} diff --git a/rholearn/settings/defaults/net_default.py b/rholearn/settings/defaults/net_default.py deleted file mode 100644 index a6e45fd..0000000 --- a/rholearn/settings/defaults/net_default.py +++ /dev/null @@ -1,53 +0,0 @@ -""" -Module for defining a neural network architecture based on `metatensor.torch.learn.nn` -modules. This should be defined as a function that takes the following input metadata as -(lists of) :py:class:`Labels` objects: - -- in_keys: the sparse keys, with named dimensions ["o3_lambda", "o3_sigma", - "center_type"], of the target scalar field decomposed onto an angular basis. These - defined the keys for which the descriptor is computed. - -- in_properties: a list of Labels, one for each key in `in_keys`, defining the - properties the descriptor that is to be input to the NN. - -- out_properties: a list of Labels, one for each key in `in_keys`, defining the - properties of the output of the NN. These correspond to the radial basis indices of - the basis-decomposed target scalar field. - -such that it can be initialized on runtime according to the tuned basis set -decomposition of the target scalar field. -""" -from typing import List - -import torch -import metatensor.torch as mts -from metatensor.torch.learn import nn - - -def net( - in_keys: mts.Labels, - in_properties: List[mts.Labels], - out_properties: List[mts.Labels], - dtype: torch.dtype, - device: torch.device, -) -> torch.nn.Module: - """Builds a NN sequential ModuleMap. This default is just a linear layer.""" - all_invariant_key_idxs = [ - i for i, key in enumerate(in_keys) if key["o3_lambda"] == 0 - ] - sequential = nn.Sequential( - in_keys, - nn.EquivariantLinear( - in_keys=in_keys, - invariant_key_idxs=all_invariant_key_idxs, - in_features=[len(in_props) for in_props in in_properties], - out_properties=out_properties, - bias=True, # bias is only applied to invariants - dtype=dtype, - device=device, - ), - ) - return sequential - -# Final global variable to be used, as a callable -NET = net diff --git a/rholearn/settings/user/dft_settings.py b/rholearn/settings/user/dft_settings.py deleted file mode 100644 index 7ddc3e7..0000000 --- a/rholearn/settings/user/dft_settings.py +++ /dev/null @@ -1,37 +0,0 @@ -""" -User settings for running DFT and RI procedures in FHI-aims. Use this file to overwrite -settings found in :py:mod:`rholearn.settings.defaults.dft_defaults`. - -For global variables that are dictionaries, the user settings are used to 'update' the -defaults - thus only overwriting the keys that are present in the user settings. - -Any variables defined here must be included in the final dictionary `DFT_SETTINGS` at -the end of this file. -""" - -# Absolute path to the top directory where FHI-aims output data will be stored -DATA_DIR = "" - -# Absolute path to .xyz file containing dataset -XYZ = "" - -# List of frame indices for the above dataset to compute reference data for -FRAME_IDXS = [] - -# The FHI-aims run command, including absolute path to aims executable -AIMS_COMMAND = "" # i.e. "srun path/to/aims.x < control.in > aims.out" - -# Absolute path to species defaults directory -SPECIES_DEFAULTS = "" - -# Other user settings here: -# ... - -# Final dictionary of DFT settings -DFT_SETTINGS = { - "DATA_DIR": DATA_DIR, - "XYZ": XYZ, - "FRAME_IDXS": FRAME_IDXS, - "AIMS_COMMAND": AIMS_COMMAND, - "SPECIES_DEFAULTS": SPECIES_DEFAULTS, -} \ No newline at end of file diff --git a/rholearn/settings/user/hpc_settings.py b/rholearn/settings/user/hpc_settings.py deleted file mode 100644 index 0a5c4b0..0000000 --- a/rholearn/settings/user/hpc_settings.py +++ /dev/null @@ -1,35 +0,0 @@ -""" -Settings for running calculations on HPC clusters. - -Any variables defined here must be included in the final dictionary `HPC_SETTINGS` at -the end of this file. -""" - -# Slurm scheduler parameters -SLURM_PARAMS = { - "job-name": "qm7", - "nodes": 1, - "time": "00:15:00", - "mem-per-cpu": 0, - "partition": "fat", - "ntasks-per-node": 18, -} - -# Cluster settings to include in run scripts -HPC = { - "load_modules": [ # modules to load, i.e. "module load X" - "intel", "intel-mpi", "intel-mkl" - ], - "export_vars": [ # environment variables to export, i.e. "export X" - "OMP_NUM_THREADS=1", - "MKL_DYNAMIC=FALSE", - "MKL_NUM_THREADS=1", - "I_MPI_FABRICS=shm", - ], -} - -# Final dictionary of HPC settings -HPC_SETTINGS = { - "SLURM_PARAMS": SLURM_PARAMS, - "HPC": HPC, -} \ No newline at end of file diff --git a/rholearn/settings/user/ml_settings.py b/rholearn/settings/user/ml_settings.py deleted file mode 100644 index fa58c86..0000000 --- a/rholearn/settings/user/ml_settings.py +++ /dev/null @@ -1,23 +0,0 @@ -""" -User settings for running model training. Use this file to overwrite settings found in -:py:mod:`rholearn.settings.defaults.ml_defaults`. - -For global variables that are dictionaries, the user settings are used to 'update' the -defaults - thus only overwriting the keys that are present in the user settings. - -Any variables defined here must be included in the final dictionary `ML_SETTINGS` at -the end of this file. -""" - -# Cross-validation splits (number of frames) -N_TRAIN, N_VAL, N_TEST = 0, 0, 0 - -# Other user settings here: -# ... - -# Final dictionary of ML settings -ML_SETTINGS = { - "N_TRAIN": N_TRAIN, - "N_VAL": N_VAL, - "N_TEST": N_TEST, -} \ No newline at end of file diff --git a/rholearn/settings/user/net.py b/rholearn/settings/user/net.py deleted file mode 100644 index 3d10bb9..0000000 --- a/rholearn/settings/user/net.py +++ /dev/null @@ -1,54 +0,0 @@ -""" -Module for defining a neural network architecture based on `metatensor.torch.learn.nn` -modules. This should be defined as a function that takes the following input metadata as -(lists of) :py:class:`Labels` objects: - -- in_keys: the sparse keys, with named dimensions ["o3_lambda", "o3_sigma", - "center_type"], of the target scalar field decomposed onto an angular basis. These - defined the keys for which the descriptor is computed. - -- in_properties: a list of Labels, one for each key in `in_keys`, defining the - properties the descriptor that is to be input to the NN. - -- out_properties: a list of Labels, one for each key in `in_keys`, defining the - properties of the output of the NN. These correspond to the radial basis indices of - the basis-decomposed target scalar field. - -This function is called when setting up a training calculation according to the specific -basis set decomposition of the target scalar field. - -The sequential defined in this module is used to override the default architecture -present in :py:mod:`rholearn.settings.defaults.net`. -""" -# from typing import List - -# import torch -# import metatensor.torch as mts -# from metatensor.torch.learn import nn - -# def net( -# in_keys: mts.Labels, -# in_properties: List[mts.Labels], -# out_properties: List[mts.Labels], -# dtype: torch.dtype, -# device: torch.device, -# ) -> torch.nn.Module: -# """ -# Builds a NN sequential ModuleMap. -# """ -# all_invariant_key_idxs = [ -# i for i, key in enumerate(in_keys) if key["o3_lambda"] == 0 -# ] -# sequential = nn.Sequential( -# in_keys, -# ..., # add layers here -# ) -# return sequential - - -# Or, unless above function is defined: -net = None - - -# Final global variable to be used, as a callable or None -NET = net \ No newline at end of file diff --git a/rholearn/train.py b/rholearn/train.py index 3344dd0..a364647 100644 --- a/rholearn/train.py +++ b/rholearn/train.py @@ -1,134 +1,185 @@ import os import time from os.path import exists, join -from typing import Callable +from typing import List import torch from rholearn import train_utils +from rholearn.loss import RhoLoss from rholearn.model import RhoModel -from rholearn.settings.defaults import dft_defaults, ml_defaults, net_default -from rholearn.utils import convert, io, system -from rholearn.utils.utils import timestamp +from rholearn.options import get_options +from rholearn.utils import convert, io, system, utils -def train(dft_settings: dict, ml_settings: dict, net: Callable): +def train(): """ Runs model training in the following steps: 1. Build/load model, optimizer, and scheduler (if applicable) - 2. Create corss-validation splits of frames + 2. Create cross-validation splits of frames 3. Build training and validation datasets and dataloaders 4. For each training epoch: - a. Peform training step, at every epoch + a. Perform training step, at every epoch b. Perform validation step, at certain intervals c. Log results, at certain intervals d. Checkpoint model, at certain intervals """ - t0_training = time.time() + t0_setup = time.time() + dft_options, ml_options = _get_options() + + # Read frames and frame indices + frames = system.read_frames_from_xyz(dft_options["XYZ"]) + frame_idxs = list(range(len(frames))) - # ===== Set global settings ===== - _set_settings_globally(dft_settings, ml_settings, net) # must be in this order - _check_input_settings() + _check_input_settings(dft_options, ml_options, frame_idxs) # ===== Setup ===== - log_path = join(ML_DIR, "logs/train.log") - io.log(log_path, f"===== BEGIN =====") - io.log(log_path, f"Working directory: {ML_DIR}") + os.makedirs(join(ml_options["ML_DIR"], "outputs"), exist_ok=True) + log_path = join(ml_options["ML_DIR"], "outputs/train.log") + io.log(log_path, "===== BEGIN =====") + io.log(log_path, f"Working directory: {ml_options['ML_DIR']}") # Random seed and dtype - torch.manual_seed(SEED) - torch.set_default_dtype(TORCH["dtype"]) + torch.manual_seed(ml_options["SEED"]) + torch.set_default_dtype(getattr(torch, ml_options["TRAIN"]["dtype"])) # ===== Build model, optimizer, and scheduler if applicable ===== # Initialize or load pre-trained model, initialize new optimizer and scheduler - if TRAIN.get("restart_epoch") is None: + if ml_options["TRAIN"]["restart_epoch"] is None: - epochs = torch.arange(TRAIN["n_epochs"] + 1) + epochs = torch.arange(ml_options["TRAIN"]["n_epochs"] + 1) - if PRETRAINED_MODEL is None: # initialize model from scratch + if ml_options["PRETRAINED_MODEL"] is None: # initialize model from scratch io.log(log_path, "Initializing model") atom_types = None # TODO: generalise to subsets target_basis = convert.get_global_basis_set( [ - io.unpickle_dict(join(PROCESSED_DIR(A), "basis_set.pickle")) - for A in FRAME_IDXS + io.unpickle_dict( + join(dft_options["PROCESSED_DIR"](A), "basis_set.pickle") + ) + for A in frame_idxs ], center_types=atom_types, ) model = RhoModel( target_basis=target_basis, - spherical_expansion_hypers=SPHERICAL_EXPANSION_HYPERS, - net=NET, - get_selected_atoms=GET_SELECTED_ATOMS, - **TORCH, + spherical_expansion_hypers=ml_options["SPHERICAL_EXPANSION_HYPERS"], + n_correlations=ml_options["N_CORRELATIONS"], + layer_norm=ml_options["DESCRIPTOR_LAYER_NORM"], + nn_layers=ml_options["NN_LAYERS"], + get_selected_atoms=ml_options["GET_SELECTED_ATOMS"], + device=torch.device(ml_options["TRAIN"]["device"]), + dtype=getattr(torch, ml_options["TRAIN"]["dtype"]), + angular_cutoff=ml_options["ANGULAR_CUTOFF"], ) else: # Use pre-trained model - io.log(log_path, "Using pre-trained model") - model = PRETRAINED_MODEL + io.log( + log_path, + f"Using pre-trained model from path {ml_options['PRETRAINED_MODEL']}", + ) + model = torch.load(ml_options["PRETRAINED_MODEL"]) # Initialize optimizer io.log(log_path, "Initializing optimizer") - optimizer = OPTIMIZER(filter(lambda p: p.requires_grad, model.parameters())) + optimizer = torch.optim.Adam( + filter(lambda p: p.requires_grad, model.parameters()), + **ml_options["OPTIMIZER_ARGS"], + ) # Initialize scheduler scheduler = None - if SCHEDULER is not None: + if ml_options["SCHEDULER_ARGS"] is not None: io.log(log_path, "Using LR scheduler") - scheduler = SCHEDULER(optimizer) + scheduler = torch.optim.lr_scheduler.StepLR( + optimizer, **ml_options["SCHEDULER_ARGS"] + ) # Load model, optimizer, scheduler from checkpoint for restarting training else: - epochs = torch.arange(TRAIN["restart_epoch"] + 1, TRAIN["n_epochs"] + 1) + epochs = torch.arange( + ml_options["TRAIN"]["restart_epoch"] + 1, + ml_options["TRAIN"]["n_epochs"] + 1, + ) # Load model io.log(log_path, "Loading model from checkpoint") - model = torch.load(join(CHKPT_DIR(TRAIN["restart_epoch"]), "model.pt")) + model = torch.load( + join( + ml_options["CHKPT_DIR"](ml_options["TRAIN"]["restart_epoch"]), + "model.pt", + ) + ) # Load optimizer - io.log(log_path, "Loading optimizing from checkpoint") - optimizer = torch.load(join(CHKPT_DIR(TRAIN["restart_epoch"]), "optimizer.pt")) + io.log(log_path, "Loading optimizer from checkpoint") + optimizer = torch.load( + join( + ml_options["CHKPT_DIR"](ml_options["TRAIN"]["restart_epoch"]), + "optimizer.pt", + ) + ) # Load scheduler scheduler = None - if exists(join(CHKPT_DIR(TRAIN["restart_epoch"]), "optimizer.pt")): + if exists( + join( + ml_options["CHKPT_DIR"](ml_options["TRAIN"]["restart_epoch"]), + "scheduler.pt", + ) + ): io.log(log_path, "Loading scheduler from checkpoint") scheduler = torch.load( - join(CHKPT_DIR(TRAIN["restart_epoch"]), "optimizer.pt") + join( + ml_options["CHKPT_DIR"](ml_options["TRAIN"]["restart_epoch"]), + "scheduler.pt", + ) ) # Try a model save/load - torch.save(model, join(ML_DIR, "model.pt")) - torch.load(join(ML_DIR, "model.pt")) - os.remove(join(ML_DIR, "model.pt")) - io.log(log_path, str(model).replace("\n", f"\n# {timestamp()}")) + torch.save(model, join(ml_options["ML_DIR"], "model.pt")) + torch.load(join(ml_options["ML_DIR"], "model.pt")) + os.remove(join(ml_options["ML_DIR"], "model.pt")) + io.log(log_path, str(model).replace("\n", f"\n# {utils.timestamp()}")) + + # Initialize loss functions + train_loss_fn = RhoLoss(**ml_options["TRAIN_LOSS_FN_ARGS"]) + val_loss_fn = RhoLoss(**ml_options["VAL_LOSS_FN_ARGS"]) # ===== Create datasets and dataloaders ===== # First define subsets of system IDs for crossval - io.log(log_path, f"Split system IDs into subsets") + io.log(log_path, "Split system IDs into subsets") all_subset_id = train_utils.crossval_idx_split( # cross-validation split of idxs - frame_idxs=FRAME_IDXS, - n_train=N_TRAIN, - n_val=N_VAL, - n_test=N_TEST, - seed=SEED, + frame_idxs=frame_idxs, + n_train=ml_options["N_TRAIN"], + n_val=ml_options["N_VAL"], + n_test=ml_options["N_TEST"], + seed=ml_options["SEED"], + ) + io.pickle_dict( + join(ml_options["ML_DIR"], "outputs", "crossval_idxs.pickle"), + { + "train": all_subset_id[0], + "val": all_subset_id[1], + "test": all_subset_id[2], + }, ) - all_frames = system.read_frames_from_xyz(XYZ) # Train dataset io.log(log_path, f"Training system ID: {all_subset_id[0]}") io.log(log_path, "Build training dataset") train_dataset = train_utils.get_dataset( - frames=[all_frames[A] for A in all_subset_id[0]], + frames=[frames[A] for A in all_subset_id[0]], frame_idxs=list(all_subset_id[0]), model=model, - data_names=TRAIN_DATA_NAMES, - load_dir=PROCESSED_DIR, - overlap_cutoff=OVERLAP_CUTOFF, - **TORCH, + data_names=ml_options["TRAIN_DATA_NAMES"], + load_dir=dft_options["PROCESSED_DIR"], + overlap_cutoff=ml_options["OVERLAP_CUTOFF"], + device=torch.device(ml_options["TRAIN"]["device"]), + dtype=getattr(torch, ml_options["TRAIN"]["dtype"]), ) # Train dataloader @@ -140,7 +191,7 @@ def train(dft_settings: dict, ml_settings: dict, net: Callable): "different_keys": "union", }, dloader_kwargs={ - "batch_size": TRAIN["batch_size"], + "batch_size": ml_options["TRAIN"]["batch_size"], "shuffle": True, }, ) @@ -149,13 +200,14 @@ def train(dft_settings: dict, ml_settings: dict, net: Callable): io.log(log_path, f"Validation system ID: {all_subset_id[1]}") io.log(log_path, "Build validation dataset") val_dataset = train_utils.get_dataset( - frames=[all_frames[A] for A in all_subset_id[1]], + frames=[frames[A] for A in all_subset_id[1]], frame_idxs=list(all_subset_id[1]), model=model, - data_names=VAL_DATA_NAMES, - load_dir=PROCESSED_DIR, + data_names=ml_options["VAL_DATA_NAMES"], + load_dir=dft_options["PROCESSED_DIR"], overlap_cutoff=None, # no cutoff for validation - **TORCH, + device=torch.device(ml_options["TRAIN"]["device"]), + dtype=getattr(torch, ml_options["TRAIN"]["dtype"]), ) # Validation dataloader @@ -167,11 +219,14 @@ def train(dft_settings: dict, ml_settings: dict, net: Callable): "different_keys": "union", }, dloader_kwargs={ - "batch_size": TRAIN["batch_size"], + "batch_size": ml_options["TRAIN"]["batch_size"], "shuffle": True, }, ) + dt_setup = time.time() - t0_setup + io.log(log_path, train_utils.report_dt(dt_setup, "Setup complete")) + # ===== Training loop ===== io.log(log_path, f"Start training over epochs {epochs[0]} -> {epochs[-1]}") @@ -185,7 +240,7 @@ def train(dft_settings: dict, ml_settings: dict, net: Callable): train_loss = train_utils.epoch_step( dataloader=train_dloader, model=model, - loss_fn=TRAIN_LOSS_FN, + loss_fn=train_loss_fn, optimizer=optimizer, check_metadata=epoch == 0, ) @@ -197,13 +252,13 @@ def train(dft_settings: dict, ml_settings: dict, net: Callable): dt_val_via_c = torch.nan # dt_val_via_w = torch.nan lr = torch.nan - if epoch % TRAIN["val_interval"] == 0: + if epoch % ml_options["TRAIN"]["val_interval"] == 0: # a) using target_c only t0_val_via_c = time.time() val_loss_via_c = train_utils.epoch_step( dataloader=val_dloader, model=model, - loss_fn=VAL_LOSS_FN, + loss_fn=val_loss_fn, optimizer=None, use_target_w=False, check_metadata=epoch == 0, @@ -215,7 +270,7 @@ def train(dft_settings: dict, ml_settings: dict, net: Callable): # val_loss_via_w = train_utils.epoch_step( # dataloader=val_dloader, # model=model, - # loss_fn=VAL_LOSS_FN, + # loss_fn=val_loss_fn, # optimizer=None, # use_target_w=True, # check_metadata=epoch == 0, @@ -231,7 +286,7 @@ def train(dft_settings: dict, ml_settings: dict, net: Callable): lr = scheduler._last_lr[0] # Log results on this epoch - if epoch % TRAIN["log_interval"] == 0: + if epoch % ml_options["TRAIN"]["log_interval"] == 0: log_msg = ( f"epoch {epoch}" f" train_loss {train_loss}" @@ -245,16 +300,16 @@ def train(dft_settings: dict, ml_settings: dict, net: Callable): io.log(log_path, log_msg) # Checkpoint on this epoch - if epoch % TRAIN["checkpoint_interval"] == 0 and epoch != 0: + if epoch % ml_options["TRAIN"]["checkpoint_interval"] == 0 and epoch != 0: train_utils.save_checkpoint( - model, optimizer, scheduler, chkpt_dir=CHKPT_DIR(epoch) + model, optimizer, scheduler, chkpt_dir=ml_options["CHKPT_DIR"](epoch) ) # Save checkpoint if best validation loss if val_loss_via_c < best_val_loss: best_val_loss = val_loss_via_c train_utils.save_checkpoint( - model, optimizer, scheduler, chkpt_dir=CHKPT_DIR("best") + model, optimizer, scheduler, chkpt_dir=ml_options["CHKPT_DIR"]("best") ) # Finish @@ -263,61 +318,46 @@ def train(dft_settings: dict, ml_settings: dict, net: Callable): io.log(log_path, f"Best validation loss: {best_val_loss:.5f}") -def _set_settings_globally( - dft_settings: dict, ml_settings: dict, net: Callable -) -> None: +def _get_options(): """ - Sets the settings globally. Ensures the defaults are set first and then - overwritten with user settings. + Gets the DFT and ML options. Ensures the defaults are set first and then overwritten + with user settings. """ - # Update DFT and ML defaults with user settings - dft_settings_ = dft_defaults.DFT_DEFAULTS - ml_settings_ = ml_defaults.ML_DEFAULTS - dft_settings_.update(dft_settings) - ml_settings_.update(ml_settings) - - # Set them globally - for settings_dict in [dft_settings_, ml_settings_]: - for key, value in settings_dict.items(): - globals()[key] = value - - # Then set the NN architecture - if net is None: - globals()["NET"] = net_default.NET - else: - globals()["NET"] = net - # Set some directories - globals()["SCF_DIR"] = lambda frame_idx: join(DATA_DIR, "raw", f"{frame_idx}") - globals()["RI_DIR"] = lambda frame_idx: join( - DATA_DIR, "raw", f"{frame_idx}", RI_FIT_ID + dft_options = get_options("dft") + ml_options = get_options("ml") + + # Set some extra directories + dft_options["SCF_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "raw", f"{frame_idx}" ) - globals()["PROCESSED_DIR"] = lambda frame_idx: join( - DATA_DIR, "processed", f"{frame_idx}", RI_FIT_ID + dft_options["RI_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "raw", f"{frame_idx}", dft_options["RI_FIT_ID"] ) + dft_options["PROCESSED_DIR"] = lambda frame_idx: join( + dft_options["DATA_DIR"], "processed", f"{frame_idx}", dft_options["RI_FIT_ID"] + ) + ml_options["ML_DIR"] = os.getcwd() + ml_options["CHKPT_DIR"] = train_utils.create_subdir(os.getcwd(), "checkpoint") - # Run directory is just the current directory - globals()["ML_DIR"] = os.getcwd() - - # Callable directory path to checkpoint. parametrized by epoch number - globals()["CHKPT_DIR"] = train_utils.create_subdir(os.getcwd(), "checkpoint") - - # Directory for the log file(s) - os.makedirs(join(ML_DIR, "logs"), exist_ok=True) + return dft_options, ml_options -def _check_input_settings(): +def _check_input_settings(dft_options: dict, ml_options: dict, frame_idxs: List[int]): """ - Checks input settings for validatity. Assumes they have already been set - globally, i.e. by :py:fun:`set_settings_gloablly`. + Checks input settings for validity. Assumes they have already been set + globally, i.e. by :py:fun:`set_settings_globally`. """ - if not os.path.exists(XYZ): - raise FileNotFoundError(f"XYZ file not found at path: {XYZ}") - if N_TRAIN <= 0: + if not os.path.exists(dft_options["XYZ"]): + raise FileNotFoundError(f"XYZ file not found at path: {dft_options['XYZ']}") + if ml_options["N_TRAIN"] <= 0: raise ValueError("must have size non-zero training set") - if N_VAL <= 0: + if ml_options["N_VAL"] <= 0: raise ValueError("must have size non-zero validation set") - if len(FRAME_IDXS) < N_TRAIN + N_VAL + N_TEST: + if ( + len(frame_idxs) + < ml_options["N_TRAIN"] + ml_options["N_VAL"] + ml_options["N_TEST"] + ): raise ValueError( "the sum of sizes of training, validation, and test" " sets must be <= the number of frames" diff --git a/rholearn/train_utils.py b/rholearn/train_utils.py index a5c4f3b..948ece1 100644 --- a/rholearn/train_utils.py +++ b/rholearn/train_utils.py @@ -3,15 +3,14 @@ """ import os -from os.path import exists, join from functools import partial +from os.path import exists, join from typing import Callable, List, NamedTuple, Optional, Tuple, Union -from chemfiles import Frame +import metatensor.torch as mts import numpy as np import torch - -import metatensor.torch as mts +from chemfiles import Frame from metatensor.torch.learn.data import DataLoader, IndexedDataset from metatensor.torch.learn.data._namedtuple import namedtuple @@ -34,7 +33,9 @@ def create_subdir(ml_dir: str, name: str): where the callable is parametrized by the variable `epoch`. This is used for creating checkpoint and evaluation directories. """ - subdir = lambda epoch: join(ml_dir, name, f"epoch_{epoch}") + + def subdir(epoch): + return join(ml_dir, name, f"epoch_{epoch}") if not exists(join(ml_dir, name)): os.makedirs(join(ml_dir, name)) @@ -172,7 +173,7 @@ def get_dataset( for frame, A, ovlp in zip(frames, frame_idxs, overlap) ] - return IndexedDataset( + dataset = IndexedDataset( sample_id=frame_idxs, frame=frames, descriptor=descriptor, @@ -181,6 +182,8 @@ def get_dataset( overlap=overlap, ) + return dataset + def group_and_join_nonetypes( batch: List[NamedTuple], @@ -314,17 +317,17 @@ def save_checkpoint(model: torch.nn.Module, optimizer, scheduler, chkpt_dir: str if not exists(chkpt_dir): # create chkpoint dir os.makedirs(chkpt_dir) - torch.save(model, join(chkpt_dir, f"model.pt")) # model obj + torch.save(model, join(chkpt_dir, "model.pt")) # model obj torch.save( # model state dict model.state_dict(), - join(chkpt_dir, f"model_state_dict.pt"), + join(chkpt_dir, "model_state_dict.pt"), ) # Optimizer and scheduler - torch.save(optimizer.state_dict(), join(chkpt_dir, f"optimizer_state_dict.pt")) + torch.save(optimizer.state_dict(), join(chkpt_dir, "optimizer_state_dict.pt")) if scheduler is not None: torch.save( scheduler.state_dict(), - join(chkpt_dir, f"scheduler_state_dict.pt"), + join(chkpt_dir, "scheduler_state_dict.pt"), ) @@ -404,7 +407,8 @@ def _group_idxs( if group_sizes is not None: if len(group_sizes) != n_groups: raise ValueError( - f"Length of group_sizes ({len(group_sizes)}) must match n_groups ({n_groups})." + f"Length of group_sizes ({len(group_sizes)})" + f" must match n_groups ({n_groups})." ) # Create a copy of the indices so that shuffling doesn't affect the original @@ -416,7 +420,7 @@ def _group_idxs( rng.shuffle(idxs) # Get absolute group sizes for train/test/validation split - abs_group_sizes = get_group_sizes(n_groups, len(idxs), group_sizes) + abs_group_sizes = _get_group_sizes(n_groups, len(idxs), group_sizes) if np.sum(abs_group_sizes) != len(idxs): raise ValueError("sum of group sizes not equal to len of `idxs` passed") diff --git a/rholearn/utils/__init__.py b/rholearn/utils/__init__.py index 706cd71..94f41d5 100644 --- a/rholearn/utils/__init__.py +++ b/rholearn/utils/__init__.py @@ -1,7 +1,3 @@ -import numpy as np -from metatensor import TensorMap, TensorBlock, Labels - - # ===== For converting between atomic numbers and symbols ATOMIC_SYMBOLS_TO_NUMBERS = { diff --git a/rholearn/utils/_dispatch.py b/rholearn/utils/_dispatch.py index f6d9838..87af2f2 100644 --- a/rholearn/utils/_dispatch.py +++ b/rholearn/utils/_dispatch.py @@ -1,8 +1,7 @@ -import numpy as np -import torch - import metatensor import metatensor.torch +import numpy as np +import torch def array(array, backend: str): @@ -72,11 +71,11 @@ def stack(arrays, axis, backend: str): # def sort(array, axis, backend: str): - + # if backend == "torch": # return torch.sort(array, dim=axis) # elif backend == "numpy": # return np.sort(array, axis=axis) -# raise ValueError(f"Unknown backend: {backend}") \ No newline at end of file +# raise ValueError(f"Unknown backend: {backend}") diff --git a/rholearn/utils/convert.py b/rholearn/utils/convert.py index 219aa8f..7f5920f 100644 --- a/rholearn/utils/convert.py +++ b/rholearn/utils/convert.py @@ -3,14 +3,13 @@ between numpy ndarrays and metatensor TensorMap formats. """ -from typing import Dict, List, Optional, Tuple, Union - -from chemfiles import Frame -import numpy as np -import torch +from typing import List, Optional, Tuple, Union import metatensor import metatensor.torch +import numpy as np +import torch +from chemfiles import Frame from rholearn.utils import _dispatch, system, utils @@ -23,28 +22,15 @@ def get_global_basis_set( """ Takes a list of basis set definiitions in the form: - .. code:: - - basis_sets = [ - { - "lmax": {"H": 1, "C": 2}, - "nmax": {("H", 0): 2, ("H", 1): 3, ("C", 0): 4, ("C", 1): 5, ("C", 2): 6}, - } - ] + basis_sets = [ + { + "lmax": {"H": 1, "C": 2}, + "nmax": {("H", 0): 2, ("H", 1): 3, ("C", 0): 4, ("C", 1): 5, ("C", 2): 6}, + } + ] checks for consistency between all the basis sets, and returns a :py:class:`Labels` - object of the form: - - .. code:: - - Labels( - o3_lambda center_type nmax - 0 1 2 - 1 1 3 - 0 6 4 - 1 6 5 - 2 6 6 - ) + object with dimensions ["o3_lambda", "center_type", "nmax"] """ # Set backend if backend == "numpy": @@ -72,97 +58,112 @@ def get_global_basis_set( return mts.Labels( ["o3_lambda", "center_type", "nmax"], values=_dispatch.int_array( - [[l, a, nmax] for (l, a), nmax in global_basis.items()], backend=backend + [ + [o3_lambda, center_type, nmax] + for (o3_lambda, center_type), nmax in global_basis.items() + ], + backend=backend, ), ) def _get_flat_index( - symbol_list: list, lmax: dict, nmax: dict, i: int, l: int, n: int, m: int + symbol_list: list, + lmax: dict, + nmax: dict, + atom_i: int, + o3_lambda: int, + n: int, + o3_mu: int, ) -> int: """ - Get the flat index of the coefficient pointed to by the basis function - indices ``i``, ``l``, ``n``, ``m``. - - Given the basis set definition specified by ``lmax`` and ``nmax``, the - assumed ordering of basis function coefficients follows the following - hierarchy, which can be read as nested loops over the various indices. Be - mindful that some indices range are from 0 to x (exclusive) and others from - 0 to x + 1 (exclusive). The ranges reported below are ordered. - - 1. Loop over atoms (index ``i``, of chemical species ``a``) in the - structure. ``i`` takes values 0 to N (** exclusive **), where N is the - number of atoms in the structure. - 2. Loop over spherical harmonics channel (index ``l``) for each atom. ``l`` - takes values from 0 to ``lmax[a] + 1`` (** exclusive **), where ``a`` is - the chemical species of atom ``i``, given by the chemical symbol at the - ``i``th position of ``symbol_list``. - 3. Loop over radial channel (index ``n``) for each atom ``i`` and spherical - harmonics channel ``l`` combination. ``n`` takes values from 0 to - ``nmax[(a, l)]`` (** exclusive **). - 4. Loop over spherical harmonics component (index ``m``) for each atom. - ``m`` takes values from ``-l`` to ``l`` (** inclusive **). - - Note that basis function coefficient vectors, projection vectors, and - overlap matrices outputted by quantum chemistry packages such as PySCF and - AIMS may follow different conventions. ``rholearn`` provides parsing - functions to standardize these outputs to the convention described above. - Once standardized, the functions in this module can be used to convert to - metatensor format. - - :param lmax : dict containing the maximum spherical harmonics (l) value for + Get the flat index of the coefficient pointed to by the basis function indices + ``atom_i``, ``o3_lambda``, ``n``, ``o3_mu``. + + Given the basis set definition specified by ``lmax`` and ``nmax``, the assumed + ordering of basis function coefficients follows the following hierarchy, which can + be read as nested loops over the various indices. Be mindful that some indices range + are from 0 to x (exclusive) and others from 0 to x + 1 (exclusive). The ranges + reported below are ordered. + + 1. Loop over atoms (index ``atom_i``, of chemical species ``a``) in the structure. + ``atom_i`` takes values 0 to N (** exclusive **), where N is the number of atoms + in the structure. + 2. Loop over spherical harmonics channel (index ``o3_lambda``) for each atom. + ``o3_lambda`` takes values from 0 to ``lmax[a] + 1`` (** exclusive **), where + ``a`` is the chemical species of atom ``atom_i``, given by the chemical symbol at + the ``atom_i``th position of ``symbol_list``. + 3. Loop over radial channel (index ``n``) for each atom ``atom_i`` and + spherical harmonics channel ``o3_lambda`` combination. ``n`` takes values + from 0 to ``nmax[(a, o3_lambda)]`` (** exclusive **). + 4. Loop over spherical harmonics component (index ``o3_mu``) for each atom. + ``o3_mu`` takes values from ``-o3_lambda`` to ``o3_lambda`` (** inclusive **). + + Note that basis function coefficient vectors, projection vectors, and overlap + matrices outputted by quantum chemistry packages such as PySCF and AIMS may follow + different conventions. ``rholearn`` provides parsing functions to standardize these + outputs to the convention described above. Once standardized, the functions in this + module can be used to convert to metatensor format. + + :param lmax : dict containing the maximum spherical harmonics (o3_lambda) value for each atom type. :param nmax: dict containing the maximum radial channel (n) value for each - combination of atom type and l. - :param i: int, the atom index. - :param l: int, the spherical harmonics index. + combination of atom type and o3_lambda. + :param atom_i: int, the atom index. + :param o3_lambda: int, the spherical harmonics index. :param n: int, the radial channel index. - :param m: int, the spherical harmonics component index. + :param o3_mu: int, the spherical harmonics component index. - :return int: the flat index of the coefficient pointed to by the input - indices. + :return int: the flat index of the coefficient pointed to by the input indices. """ # Check atom index is valid - if i not in np.arange(0, len(symbol_list)): + if atom_i not in np.arange(0, len(symbol_list)): raise ValueError( - f"invalid atom index, i={i} is not in the range [0, {len(symbol_list)})." + f"invalid atom index, atom_i={atom_i} is " + f"not in the range [0, {len(symbol_list)})." f"Passed symbol list: {symbol_list}" ) - # Check l value is valid - if l not in np.arange(0, lmax[symbol_list[i]] + 1): + # Check o3_lambda value is valid + if o3_lambda not in np.arange(0, lmax[symbol_list[atom_i]] + 1): raise ValueError( - f"invalid spherical harmonics index, l={l} is not in the range " - f"of valid values for species {symbol_list[i]}: [0, {lmax[symbol_list[i]]}] (inclusive)." + "invalid spherical harmonics index, " + f"o3_lambda={o3_lambda} is not in the range " + f"of valid values for species {symbol_list[atom_i]}: " + f"[0, {lmax[symbol_list[atom_i]]}] (inclusive)." ) # Check n value is valid - if n not in np.arange(0, nmax[(symbol_list[i], l)]): + if n not in np.arange(0, nmax[(symbol_list[atom_i], o3_lambda)]): raise ValueError( - f"invalid radial index, n={n} is not in the range of valid values for species " - f"{symbol_list[i]}, l={l}: [0, {nmax[(symbol_list[i], l)]}) (exclusive)." + f"invalid radial index, n={n}" + " is not in the range of valid values for species " + f"{symbol_list[atom_i]}, o3_lambda={o3_lambda}:" + f" [0, {nmax[(symbol_list[atom_i], o3_lambda)]}) (exclusive)." ) - # Check m value is valid - if m not in np.arange(-l, l + 1): + # Check o3_mu value is valid + if o3_mu not in np.arange(-o3_lambda, o3_lambda + 1): raise ValueError( - f"invalid azimuthal index, m={m} is not in the l range [-l, l] = [{-l}, +{l}] (inclusive)." + f"invalid azimuthal index, o3_mu={o3_mu} is not" + " in the o3_lambda range [-o3_lambda, o3_lambda] = " + f"[{-o3_lambda}, +{o3_lambda}] (inclusive)." ) # Define the atom offset atom_offset = 0 - for atom_index in range(i): + for atom_index in range(atom_i): symbol = symbol_list[atom_index] for l_tmp in np.arange(lmax[symbol] + 1): atom_offset += (2 * l_tmp + 1) * nmax[(symbol, l_tmp)] - # Define the l offset + # Define the o3_lambda offset l_offset = 0 - symbol = symbol_list[i] - for l_tmp in range(l): + symbol = symbol_list[atom_i] + for l_tmp in range(o3_lambda): l_offset += (2 * l_tmp + 1) * nmax[(symbol, l_tmp)] # Define the n offset - n_offset = (2 * l + 1) * n + n_offset = (2 * o3_lambda + 1) * n - # Define the m offset - m_offset = m + l + # Define the o3_mu offset + m_offset = o3_mu + o3_lambda return atom_offset + l_offset + n_offset + m_offset @@ -177,23 +178,21 @@ def coeff_vector_ndarray_to_dict( nmax: dict, ) -> dict: """ - Convert a flat array of basis function coefficients (or projections) to a - dictionary of the form: + Convert a flat array of basis function coefficients (or projections) to a dictionary + of the form: - Keys: tuples of (l, symbol) - Blocks: dict of the form {i: array} where array is the coefficient array for - the atom ``i``. + Keys: tuples of (o3_lambda, symbol) + Blocks: dict of the form {atom_i: array} where array is the coefficient array for + the atom ``atom_i``. """ - # Define some useful variables symbols = system.get_symbols(frame) - tot_coeffs = len(coeff_vector) # First, confirm the length of the flat array is as expected num_coeffs_by_uniq_symbol = {} for symbol in np.unique(symbols): n_coeffs = 0 for l_tmp in range(lmax[symbol] + 1): - for n_tmp in range(nmax[(symbol, l_tmp)]): + for _n_tmp in range(nmax[(symbol, l_tmp)]): n_coeffs += 2 * l_tmp + 1 num_coeffs_by_uniq_symbol[symbol] = n_coeffs @@ -236,7 +235,7 @@ def coeff_vector_ndarray_to_dict( new_split_by_atom.append(new_split_by_l) - # Create a dict to store the arrays by l and species + # Create a dict to store the arrays by o3_lambda and species coeff_dict = {} for symbol in np.unique(symbols): for l_tmp in range(lmax[symbol] + 1): @@ -264,15 +263,15 @@ def coeff_vector_ndarray_to_tensormap( :param frame: :py:class:`chemfiles.Frame` object containing the atomic structure for which the coefficients (or projections) were calculated. - :param coeff_vector: np.ndarray of shape (N,), where N is the number of basis functions - the electron density is expanded onto. - :param lmax: dict containing the maximum spherical harmonics (l) value for each - atomic species. + :param coeff_vector: np.ndarray of shape (N,), where N is the number of basis + functions the electron density is expanded onto. + :param lmax: dict containing the maximum spherical harmonics (o3_lambda) value for + each atomic species. :param nmax: dict containing the maximum radial channel (n) value for each - combination of atomic species and l value. + combination of atomic species and o3_lambda value. :param structure_idx: int, the index of the structure in the overall dataset. If None (default), the samples metadata of each block in the output TensorMap will - not contain an index for the structure, i.e. the sample names will just be + not contain an index for the structure, atom_i.e. the sample names will just be ["atom"]. If an integer, the sample names will be ["system", "atom"] and the index for "system" will be ``structure_idx``. :param tests: int, the number of coefficients to randomly compare between the raw @@ -296,38 +295,42 @@ def coeff_vector_ndarray_to_tensormap( names=["o3_lambda", "o3_sigma", "center_type"], values=np.array( [ - [l, 1, system.atomic_symbol_to_atomic_number(symbol)] - for l, symbol in coeff_dict.keys() + [o3_lambda, 1, system.atomic_symbol_to_atomic_number(symbol)] + for o3_lambda, symbol in coeff_dict.keys() ] ), ) # Build the TensorMap blocks blocks = [] - for l, _, center_type in keys: + for o3_lambda, _, center_type in keys: symbol = system.atomic_number_to_atomic_symbol(center_type) - raw_block = coeff_dict[(l, symbol)] + raw_block = coeff_dict[(o3_lambda, symbol)] atom_idxs = np.sort(list(raw_block.keys())) # Define the sample values - sample_values = np.array([[structure_idx, i] for i in atom_idxs]) + sample_values = np.array([[structure_idx, atom_i] for atom_i in atom_idxs]) block = mts.TensorBlock( samples=mts.Labels(names=["system", "atom"], values=sample_values), components=[ mts.Labels( names=["o3_mu"], - values=np.arange(-l, +l + 1).reshape(-1, 1), + values=np.arange(-o3_lambda, +o3_lambda + 1).reshape(-1, 1), ), ], properties=mts.Labels( names=["n"], - values=np.arange(nmax[(symbol, l)]).reshape(-1, 1), + values=np.arange(nmax[(symbol, o3_lambda)]).reshape(-1, 1), ), values=np.ascontiguousarray( - np.concatenate([raw_block[i] for i in atom_idxs], axis=0) + np.concatenate([raw_block[atom_i] for atom_i in atom_idxs], axis=0) ), ) - assert block.values.shape == (len(atom_idxs), 2 * l + 1, nmax[(symbol, l)]) + assert block.values.shape == ( + len(atom_idxs), + 2 * o3_lambda + 1, + nmax[(symbol, o3_lambda)], + ) blocks.append(block) # Construct TensorMap @@ -374,7 +377,7 @@ def overlap_matrix_ndarray_to_dict( for symbol in np.unique(symbols): n_coeffs = 0 for l_tmp in range(lmax[symbol] + 1): - for n_tmp in range(nmax[(symbol, l_tmp)]): + for _n_tmp in range(nmax[(symbol, l_tmp)]): n_coeffs += 2 * l_tmp + 1 num_coeffs_by_uniq_symbol[symbol] = n_coeffs @@ -382,30 +385,14 @@ def overlap_matrix_ndarray_to_dict( [num_coeffs_by_uniq_symbol[symbol] for symbol in symbols] ) - # Define the number of coefficients for each respective l value (0,1,...) - # for each unique atomic symbol - num_coeffs_by_l = { - symbol: np.array( - [ - (2 * l_tmp + 1) * nmax[(symbol, l_tmp)] - for l_tmp in range(lmax[symbol] + 1) - ] - ) - for symbol in np.unique(symbols) - } - # Split the overlap into a list of matrices along axis 0, one for each atom split_by_i1 = np.split(overlap_matrix, np.cumsum(num_coeffs_by_symbol), axis=0)[:-1] ovlp_dict = {} - - tmp_i1 = [] for i_1, i1_matrix in enumerate(split_by_i1): # Split the overlap into a list of matrices along axis 1, one for each atom split_by_i2 = np.split(i1_matrix, np.cumsum(num_coeffs_by_symbol), axis=1)[:-1] - - tmp_i2 = [] for i_2, i2_matrix in enumerate(split_by_i2): # Only store diagonal and upper triagnle oof-diagonal blocks by atomic index @@ -444,7 +431,8 @@ def overlap_matrix_ndarray_to_tensormap( - Properties: ["l2_n2_m2"] where the components and properties are composite indices for, respectively and - hierarchically, ["o3_lambda", "n", "o3_mu"] for each in a pair of basis functions. + hierarchically, ["o3_lambda", "n", "o3_mu"] for each in a pair of basis + functions. """ # Parse ndarray -> dict ovlp_dict = overlap_matrix_ndarray_to_dict(frame, overlap_matrix, lmax, nmax) @@ -458,7 +446,6 @@ def overlap_matrix_ndarray_to_tensormap( raise ValueError(f"invalid backend: {backend}") key_vals = [] - samples = [] blocks = [] for (sym1, sym2), val in ovlp_dict.items(): @@ -526,7 +513,7 @@ def coeff_vector_to_sparse_by_center_type( - Properties: ["n"] To a different block sparse format suitable for multiplication with on-site only - overlaps, i.e.: + overlaps, atom_i.e.: - Keys: ["center_type"] - Samples: ["system", "atom"] @@ -534,7 +521,7 @@ def coeff_vector_to_sparse_by_center_type( - Properties: ["o3_lambda", "n", "o3_mu"] where the properties dimensions are ordered to following the respective hierarchy of - indices, i.e. with "o3_lambda" being the outer loop and "o3_mu" being the inner + indices, atom_i.e. with "o3_lambda" being the outer loop and "o3_mu" being the inner loop. """ if backend == "numpy": @@ -571,10 +558,10 @@ def coeff_vector_blocks_to_flat( which the coefficients (or projections) were calculated. :param coeff_vector: the TensorMap containing the basis function coefficients data and metadata. - :param lmax: dict containing the maximum spherical harmonics (l) value for each - atomic species. + :param lmax: dict containing the maximum spherical harmonics (o3_lambda) value for + each atomic species. :param nmax: dict containing the maximum radial channel (n) value for each - combination of atomic species and l value. + combination of atomic species and o3_lambda value. :param basis_set: metatensor Labels object containing the basis set definition. This can be passed as an alternative to the `lmax` and `nmax` arguments. @@ -583,14 +570,14 @@ def coeff_vector_blocks_to_flat( electron density is expanded onto. """ if basis_set is not None: - assert lmax is None and nmax is None, ( - "Must either specify `basis_set` or `lmax` and `nmax`, not both." - ) + assert ( + lmax is None and nmax is None + ), "Must either specify `basis_set` or `lmax` and `nmax`, not both." lmax, nmax = labels_basis_def_to_lmax_nmax_dicts(basis_set) - assert lmax is not None and nmax is not None, ( - "Must specify `lmax` and `nmax`, or just `basis_set`." - ) + assert ( + lmax is not None and nmax is not None + ), "Must specify `lmax` and `nmax`, or just `basis_set`." # Check the samples names and get the structure index assert coeff_vector.sample_names == ["system", "atom"] @@ -598,28 +585,29 @@ def coeff_vector_blocks_to_flat( # Loop over the blocks and split up the values tensors coeff_dict = {} for key, block in coeff_vector.items(): - l, _, a = key + o3_lambda, _, a = key symbol = system.atomic_number_to_atomic_symbol(a) tmp_dict = {} # Store the block values in a dict by atom index for atom_idx in np.unique(block.samples["atom"]): atom_idx_mask = block.samples["atom"] == atom_idx - # Get the array of values for this atom, of species `symbol` and `l`` value - # The shape of this array is (1, 2*l+1, nmax[(symbol, l)] + # Get the array of values for this atom, of species `symbol` and + # `o3_lambda`` value The shape of this array is (1, 2*o3_lambda+1, + # nmax[(symbol, o3_lambda)] atom_arr = block.values[atom_idx_mask] - assert atom_arr.shape == (1, 2 * l + 1, nmax[(symbol, l)]) + assert atom_arr.shape == (1, 2 * o3_lambda + 1, nmax[(symbol, o3_lambda)]) # Reshape to a flatten array and store. IMPORTANT: Fortran order atom_arr = np.reshape(atom_arr, (-1,), order="F") tmp_dict[atom_idx] = atom_arr - coeff_dict[(l, symbol)] = tmp_dict + coeff_dict[(o3_lambda, symbol)] = tmp_dict # Combine the individual arrays into a single flat vector # Loop over the atomic species in the order given in `frame` coeffs = np.array([]) for atom_i, symbol in enumerate(system.get_symbols(frame)): - for l in range(lmax[symbol] + 1): - coeffs = np.append(coeffs, coeff_dict[(l, symbol)][atom_i]) + for o3_lambda in range(lmax[symbol] + 1): + coeffs = np.append(coeffs, coeff_dict[(o3_lambda, symbol)][atom_i]) return coeffs @@ -628,22 +616,19 @@ def labels_basis_def_to_lmax_nmax_dicts( basis_set: Union[metatensor.Labels, metatensor.torch.Labels], ) -> Tuple[dict]: """ - Converts a metatensor Labels object containing the basis set definition, of the - form: + Converts a metatensor Labels object containing the basis set definition, with + dimensions ["o3_lambda", "center_type", "nmax"]: - .. code:: + Labels( + o3_lambda center_type nmax + 0 6 11 + 1 6 9 + 2 6 7 + ... + ) - Labels( - o3_lambda center_type nmax - 0 6 11 - 1 6 9 - 2 6 7 - ... - ) to 2 dictionaries of the form: - .. code:: - lmax = {"C": 2, "H": 3} nmax = {(0, "C"): 11, (1, "C"): 11, ...} """ @@ -683,39 +668,51 @@ def test_coeff_vector_conversion( # Pick a random atom index and find its chemical symbol rng = np.random.default_rng() - i = rng.integers(n_atoms) - symbol = species_symbols[i] + atom_i = rng.integers(n_atoms) + symbol = species_symbols[atom_i] - # Pick a random l, n, and m - l = rng.integers(lmax[symbol] + 1) - n = rng.integers(nmax[(symbol, l)]) - m = rng.integers(-l, l + 1) + # Pick a random o3_lambda, n, and o3_mu + o3_lambda = rng.integers(lmax[symbol] + 1) + n = rng.integers(nmax[(symbol, o3_lambda)]) + o3_mu = rng.integers(-o3_lambda, o3_lambda + 1) if print_level > 0: - print("Atom:", i, symbol, "l:", l, "n:", n, "m:", m) + print( + "Atom:", + atom_i, + symbol, + "o3_lambda:", + o3_lambda, + "n:", + n, + "o3_mu:", + o3_mu, + ) # Get the flat index + value of this basis function coefficient in the flat array - flat_index = _get_flat_index(species_symbols, lmax, nmax, i, l, n, m) + flat_index = _get_flat_index( + species_symbols, lmax, nmax, atom_i, o3_lambda, n, o3_mu + ) raw_elem = coeffs_flat[flat_index] if print_level > 0: print("Raw array: idx", flat_index, "coeff", raw_elem) # Pick out this element from the TensorMap tm_block = coeffs_tm.block( - o3_lambda=l, + o3_lambda=o3_lambda, center_type=system.atomic_symbol_to_atomic_number(symbol), ) if structure_idx is None: s_idx = tm_block.samples.position( - metatensor.Labels(names=["atom"], values=np.array([[i]]))[0] + metatensor.Labels(names=["atom"], values=np.array([[atom_i]]))[0] ) else: s_idx = tm_block.samples.position( metatensor.Labels( - names=["system", "atom"], values=np.array([[structure_idx, i]]) + names=["system", "atom"], values=np.array([[structure_idx, atom_i]]) )[0] ) c_idx = tm_block.components[0].position( - metatensor.Labels(names=["o3_mu"], values=np.array([[m]]))[0] + metatensor.Labels(names=["o3_mu"], values=np.array([[o3_mu]]))[0] ) p_idx = tm_block.properties.position( metatensor.Labels(names=["n"], values=np.array([[n]]))[0] @@ -723,7 +720,7 @@ def test_coeff_vector_conversion( tm_elem = tm_block.values[s_idx][c_idx][p_idx] if print_level > 0: - print(f"TensorMap: idx", (s_idx, c_idx, p_idx), "coeff", tm_elem) + print("TensorMap: idx", (s_idx, c_idx, p_idx), "coeff", tm_elem) return np.isclose(raw_elem, tm_elem) @@ -767,14 +764,14 @@ def test_overlap_matrix_conversion( symbol_1, symbol_2 = species_symbols[i_1], species_symbols[i_2] - # Pick pairs of random l + # Pick pairs of random o3_lambda l_1 = rng.integers(lmax[symbol_1] + 1) if off_diags_dropped: # ensure l_1 <= l_2 l_2 = rng.integers(l_1, lmax[symbol_2] + 1) else: l_2 = rng.integers(lmax[symbol_2] + 1) - # Pick random pairs of n and m based on the l values + # Pick random pairs of n and o3_mu based on the o3_lambda values n_1, n_2 = rng.integers(nmax[(symbol_1, l_1)]), rng.integers(nmax[(symbol_2, l_2)]) m_1, m_2 = rng.integers(-l_1, l_1 + 1), rng.integers(-l_2, l_2 + 1) @@ -824,7 +821,7 @@ def test_overlap_matrix_conversion( tm_elem = tm_block.values[s_idx][c_idx_1][c_idx_2][c_idx_3][p_idx] if print_level > 0: print( - f"TensorMap: idx", + "TensorMap: idx", (s_idx, c_idx_1, c_idx_2, c_idx_3, p_idx), "coeff", tm_elem, @@ -836,7 +833,7 @@ def test_overlap_matrix_conversion( tm_elem = tm_block.values[s_idx][c_idx_1][c_idx_2][c_idx_3][c_idx_4][p_idx] if print_level > 0: print( - f"TensorMap: idx", + "TensorMap: idx", (s_idx, c_idx_1, c_idx_2, c_idx_3, c_idx_4, p_idx), "coeff", tm_elem, diff --git a/rholearn/utils/cube.py b/rholearn/utils/cube.py index 7459e4b..6b57322 100644 --- a/rholearn/utils/cube.py +++ b/rholearn/utils/cube.py @@ -1,6 +1,6 @@ """ Module containing the RhoCube class, which wraps the cube_tools.cube class from -https://github.com/funkymunkycool/Cube-Toolz. +https://github.com/funkymunkycool/Cube-Toolz. Allows reading and manipulation of cube files, with added functionality for generating contour plots (i.e. for use in STM image generation). @@ -8,14 +8,13 @@ from typing import List, Optional, Tuple +import cube_tools import matplotlib import matplotlib.pyplot as plt import numpy as np import py3Dmol -from scipy.interpolate import CubicSpline - from chemfiles import Atom, Frame -import cube_tools +from scipy.interpolate import CubicSpline class RhoCube(cube_tools.cube): @@ -125,7 +124,8 @@ def get_height_profile_map( z_grid.min(), z_grid.max(), self.NZ * grid_multiplier ) - # Find the idxs of the values that match the isovalue, within the tolerance + # Find the idxs of the values that match the isovalue, within the + # tolerance match_idxs = np.where( np.abs(spliner(z_grid_fine) - isovalue) < tolerance )[0] @@ -240,7 +240,7 @@ def contour_scatter_matrix( # color bar scales for all scatter plots vmin, vmax = [], [] for row, row_ax in enumerate(axes): - for col, ax in enumerate(row_ax): + for col in range(len(row_ax)): if row == col: z_ = Z[row].flatten() elif row < col: # upper triangle diff --git a/rholearn/utils/hpc.py b/rholearn/utils/hpc.py index 495bd1c..2f06117 100644 --- a/rholearn/utils/hpc.py +++ b/rholearn/utils/hpc.py @@ -1,10 +1,13 @@ """ Module for HPC utilities. """ + import os from os.path import join + from rholearn.utils.utils import timestamp + def write_python_sbatch( fname: str, run_dir: str, @@ -25,9 +28,7 @@ def write_python_sbatch( # slurm_out to the run dir, with a timestamp if "output" not in slurm_params: - f.write( - f"#SBATCH --output={join(run_dir, f'slurm_{timestamp()}.out')}\n" - ) + f.write(f"#SBATCH --output={join(run_dir, f'slurm_{timestamp()}.out')}\n") # Define the run directory and cd to it f.write("# Define the run directory and cd into it\n") @@ -48,4 +49,4 @@ def run_script(run_dir: str, command: str): curr_dir = os.getcwd() os.chdir(path=run_dir) os.system(command) - os.chdir(path=curr_dir) \ No newline at end of file + os.chdir(path=curr_dir) diff --git a/rholearn/utils/io.py b/rholearn/utils/io.py index 972360b..b051631 100644 --- a/rholearn/utils/io.py +++ b/rholearn/utils/io.py @@ -1,8 +1,10 @@ """ Helper functions for file I/O operations and logging. """ + import os import pickle + from rholearn.utils.utils import timestamp @@ -48,4 +50,4 @@ def unpickle_dict(path: str) -> dict: """ with open(path, "rb") as handle: d = pickle.load(handle) - return d \ No newline at end of file + return d diff --git a/rholearn/utils/linalg.py b/rholearn/utils/linalg.py deleted file mode 100644 index d6269ce..0000000 --- a/rholearn/utils/linalg.py +++ /dev/null @@ -1,197 +0,0 @@ -""" -Module for fitting basic linear algebra models and predicting with them. -""" -from typing import List - -import matplotlib.pyplot as plt -from sklearn import linear_model -import torch - -import metatensor -import metatensor.torch -from metatensor import Labels, TensorBlock, TensorMap - - -def linalg_fit( - keys: Labels, - X: TensorMap, - Y: TensorMap, - bias_invariants: bool = True, - components_in: str = "samples", - model_type: str = "linear", - **kwargs, -) -> dict: - """Fit a ``sklearn.linear_model.LinearRegression model`` on ``X`` and ``Y``.""" - models = [] - for key in keys: - if bias_invariants: - if key["o3_lambda"] == 0: - fit_intercept = True - else: - fit_intercept = False - else: - fit_intercept = False - - X_block = X.block(key) - Y_block = Y.block(key) - X_vals = X_block.values - Y_vals = Y_block.values - - if len(X_block.values.shape) == 3: - assert len(Y_block.values.shape) == 3 - - s1, c1, p1 = X_vals.shape - s2, c2, p2 = Y_vals.shape - - if components_in == "samples": - X_vals = X_vals.reshape((s1 * c1, p1)) - Y_vals = Y_vals.reshape((s2 * c2, p2)) - - elif components_in == "properties": - - X_vals = X_vals.reshape((s1, c1 * p1)) - Y_vals = Y_vals.reshape((s2, c2 * p2)) - - else: - raise - - else: - assert len(X_vals.shape) == 2 - assert len(Y_vals.shape) == 2 - - if model_type == "linear": - model = linear_model.LinearRegression(fit_intercept=fit_intercept) - elif model_type == "ridge": - model = linear_model.Ridge( - alpha=kwargs.get("alpha"), fit_intercept=fit_intercept - ) - elif model_type == "ridgecv": - model = linear_model.RidgeCV( - alphas=kwargs.get("alphas"), fit_intercept=fit_intercept, cv=kwargs.get("cv"), - ) - else: - raise ValueError("invalid `model_type`") - - model.fit(X_vals, Y_vals) - models.append(model) - - return models - - -def linalg_predict( - keys: Labels, - models: list, - out_features: List[Labels], - X: TensorMap, - components_in: str = "samples", - use_torch: bool = True, -) -> TensorMap: - """ - Predict the output of the linalg model - """ - predicted_blocks = [] - for key, model, properties in zip(keys, models, out_features): - X_block = X.block(key) - X_vals = X_block.values - if len(X_vals.shape) == 3: - s, c, p = X_block.values.shape - # Reshape and predict - if components_in == "samples": - X_vals = X_vals.reshape((s * c, p)) - elif components_in == "properties": - X_vals = X_vals.reshape((s, c * p)) - else: - raise - Y_pred_vals = model.predict(X_vals) - - # Reshape and store - if len(X.block(key).components) != 0: - Y_pred_vals = Y_pred_vals.reshape((s, c, -1)) - if use_torch: - samps = metatensor.torch.Labels( - names=X_block.samples.names, values=torch.tensor(X_block.samples.values) - ) - comps = [ - metatensor.torch.Labels(names=c.names, values=torch.tensor(c.values)) - for c in X_block.components - ] - props = metatensor.torch.Labels( - names=properties.names, values=torch.tensor(properties.values) - ) - predicted_blocks.append( - metatensor.torch.TensorBlock( - values=torch.Tensor(Y_pred_vals), - samples=samps, - components=comps, - properties=props, - ) - ) - else: - predicted_blocks.append( - TensorBlock( - values=Y_pred_vals, - samples=X_block.samples, - components=X_block.components, - properties=properties, - ) - ) - - if use_torch: - return metatensor.torch.TensorMap( - metatensor.torch.Labels(names=keys.names, values=torch.tensor(keys.values)), - predicted_blocks, - ) - return TensorMap(keys, predicted_blocks) - - -def plot_parities(keys, target: TensorMap, prediction: TensorMap): - - # Figure setup - fig, axes = plt.subplots(2, len(keys) // 2, figsize=(15, 8)) - - # m component map - m_to_index = lambda l: {i: -l + i for i in range(2 * l + 1)} - index_to_m = lambda l: {v: k for k, v in m_to_index(l).items()} - - # Unique colors for radial channels and markers for m components - colors = ["black", "blue", "orange", "green", "red", "purple", "brown", "pink", "gray", "olive", "cyan"] - markers = {-3: 'o', -2: 'v', -1: '^', 0: '<', 1: '>', 2: 's', 3: 'p',} - - # Legends - for n, color in enumerate(colors): - axes[0][0].scatter([], [], color=color, marker="o", label=f"n={n}") - for m, marker in markers.items(): - axes[0][0].scatter([], [], color="k", marker=marker, label=f"m={m}") - - # Parity plots - for key in keys: - l, a = key["o3_lambda"], key["center_type"] - ax = axes[{1: 0, 14: 1}[a], l] - - metatensor.equal_metadata_block_raise(target.block(key), prediction.block(key)) - Y_vals = target.block(key).values - Y_pred_vals = prediction.block(key).values - - for n in target.block(key).properties.column("n"): - for m in target.block(key).components[0].column("o3_mu"): - m_idx = index_to_m(l)[m] - ax.scatter( - Y_vals[:, :, n][:, m_idx], - Y_pred_vals[:, :, n][:, m_idx], - color=colors[n], - marker=markers[m] - ) - - ax.axline([0, 0], [0.001, 0.001], color="gray", linestyle="--") - ax.set_title(f"l = {key[0]}, a = {key[1]}") - ax.set_xlabel("DFT") - ax.set_ylabel("ML") - # ax.set_aspect("equal") - - # Fig formatting - # fig.suptitle(f"Field: {ri_restart_idx}, Structure = {A}, Loss: {train_loss:.3f}, Rascal Cutoff = {rascal_cutoff} Ang") - fig.tight_layout() - fig.legend() - # plt.savefig(f"{ri_restart_idx}_A={A}_cut={rascal_cutoff}.png") - - return fig diff --git a/rholearn/utils/rotations.py b/rholearn/utils/rotations.py deleted file mode 100644 index 03426e7..0000000 --- a/rholearn/utils/rotations.py +++ /dev/null @@ -1,359 +0,0 @@ -""" -Class for generating real Wigner-D matrices, and using them to rotate ASE frames -and TensorMaps of density coefficients in the spherical basis. - -Until this module is made available in a public library, this is a copy of: -https://github.com/Luthaf/rascaline/blob/master/python/rascaline/tests/utils/rotations.py -""" - -from typing import Sequence - -from chemfiles import Frame -import numpy as np -import torch -from metatensor import TensorBlock, TensorMap -from scipy.spatial.transform import Rotation - - -# ===== Functions for transformations in the Cartesian basis ===== - - -def cartesian_rotation(angles: Sequence[float]): - """ - Returns a Cartesian rotation matrix in the appropriate convention (ZYZ, - implicit rotations) to be consistent with the common Wigner D definition. - - `angles` correspond to the alpha, beta, gamma Euler angles in the ZYZ - convention, in radians. - """ - return Rotation.from_euler("ZYZ", angles).as_matrix() - - -def transform_frame_so3(frame: Frame, angles: Sequence[float]) -> Frame: - """ - Transforms the positions and cell coordinates of an :py:class:`chemfiles.Frame` by a - SO(3) rigid rotation. - """ - new_frame = frame.copy() - - # Build cartesian rotation matrix - R = cartesian_rotation(angles) - - # Rotate its positions and cell - new_frame.positions = new_frame.positions @ R.T - new_frame.cell = new_frame.cell @ R.T - - return new_frame - - -def transform_frame_o3(frame: Frame, angles: Sequence[float]) -> Frame: - """ - Transforms the positions and cell coordinates of a :py:class:`chemfiles.Frame` by an - O(3) rotation. This involves a rigid SO(3) rotation of the positions and cell - according to the Euler `angles`, then an inversion by multiplying just the positions - by -1. - """ - new_frame = frame.copy() - - # Build cartesian rotation matrix - R = cartesian_rotation(angles) - - # Rotate its positions and cell - new_frame.positions = new_frame.positions @ R.T - new_frame.cell = new_frame.cell @ R.T - - # Invert the atom positions - new_frame.positions *= -1 - - return new_frame - - -# ===== WignerDReal for transformations in the spherical basis ===== - - -class WignerDReal: - """ - A helper class to compute Wigner D matrices given the Euler angles of a rotation, - and apply them to spherical harmonics (or coefficients). Built to function with - real-valued coefficients. - """ - - def __init__(self, lmax: int, angles: Sequence[float] = None): - """ - Initialize the WignerDReal class. - - :param lmax: int, the maximum angular momentum channel for which the - Wigner D matrices are computed - :param angles: Sequence[float], the alpha, beta, gamma Euler angles, in - radians. - """ - self.lmax = lmax - # Randomly generate Euler angles between 0 and 2 pi if none are provided - if angles is None: - angles = np.random.uniform(size=(3)) * 2 * np.pi - self.angles = angles - self.rotation = cartesian_rotation(angles) - - r2c_mats = {} - c2r_mats = {} - for L in range(0, self.lmax + 1): - r2c_mats[L] = np.hstack( - [_r2c(np.eye(2 * L + 1)[i])[:, np.newaxis] for i in range(2 * L + 1)] - ) - c2r_mats[L] = np.conjugate(r2c_mats[L]).T - self.matrices = {} - for L in range(0, self.lmax + 1): - wig = _wigner_d(L, self.angles) - self.matrices[L] = np.real(c2r_mats[L] @ np.conjugate(wig) @ r2c_mats[L]) - - def transform_flat_vector_so3( - self, - frame: Frame, - coeffs: np.ndarray, - lmax: dict, - nmax: dict, - ) -> np.ndarray: - """ - Rotates the irreducible spherical components (ISCs) of basis set coefficients in - the spherical basis passed in as a flat vector. - - Required is the basis set definition specified by ``lmax`` and ``nmax``. This - are dicts of the form: - - lmax = {symbol: lmax_value, ...} nmax = {(symbol, l): nmax_value, ...} - - where ``symbol`` is the chemical symbol of the atom, ``lmax_value`` is its - corresponding max l channel value. For each combination of species symbol and - lmax, there exists a max radial channel value ``nmax_value``. - - Then, the assumed ordering of basis function coefficients follows a hierarchy, - which can be read as nested loops over the various indices. Be mindful that some - indices range are from 0 to x (exclusive) and others from 0 to x + 1 - (exclusive). The ranges reported below are ordered. - - 1. Loop over atoms (index ``i``, of chemical species ``a``) in the - structure. ``i`` takes values 0 to N (** exclusive **), where N is the number of - atoms in the structure. - - 2. Loop over spherical harmonics channel (index ``l``) for each atom. - ``l`` takes values from 0 to ``lmax[a] + 1`` (** exclusive **), where ``a`` is - the chemical species of atom ``i``, given by the chemical symbol at the ``i``th - position of ``symbol_list``. - - 3. Loop over radial channel (index ``n``) for each atom ``i`` and - spherical harmonics channel ``l`` combination. ``n`` takes values from 0 to - ``nmax[(a, l)]`` (** exclusive **). - - 4. Loop over spherical harmonics component (index ``m``) for each atom. - ``m`` takes values from ``-l`` to ``l`` (** inclusive **). - - :param frame: the atomic structure in :py:class:`chemfiles.Frame` format for - which the coefficients are defined. - :param coeffs: the coefficients in the spherical basis, as a flat vector. - :param lmax: dict containing the maximum spherical harmonics (l) value for each - atom type. - :param nmax: dict containing the maximum radial channel (n) value for each - combination of atom type and l. - - :return: the rotated coefficients in the spherical basis, as a flat vector with - the same order as the input vector. - """ - # Initialize empty vector for storing the rotated ISCs - rot_vect = np.empty_like(coeffs) - - # Iterate over atomic species of the atoms in the frame - curr_idx = 0 - for symbol in system.get_symbols(frame): - # Get the basis set lmax value for this species - sym_lmax = lmax[symbol] - for angular_l in range(sym_lmax + 1): - # Get the number of radial functions for this species and l value - sym_l_nmax = nmax[(symbol, angular_l)] - # Get the Wigner D Matrix for this l value - wig_mat = self.matrices[angular_l].T - for _n in range(sym_l_nmax): - # Retrieve the irreducible spherical component - isc = coeffs[curr_idx : curr_idx + (2 * angular_l + 1)] - # Rotate the ISC and store - rot_isc = isc @ wig_mat - rot_vect[curr_idx : curr_idx + (2 * angular_l + 1)][:] = rot_isc[:] - # Update the start index for the next ISC - curr_idx += 2 * angular_l + 1 - - return rot_vect - - - def transform_flat_vector_o3( - self, - frame: Frame, - coeffs: np.ndarray, - lmax: dict, - nmax: dict, - ) -> np.ndarray: - """ - A mirror of `transform_flat_vector_so3`, but with parity change of - coefficients for l odd to account for inversion O(3) transformation. - """ - # Initialize empty vector for storing the rotated ISCs - rot_vect = np.empty_like(coeffs) - - # Iterate over atomic species of the atoms in the frame - curr_idx = 0 - for symbol in system.get_symbols(frame): - # Get the basis set lmax value for this species - sym_lmax = lmax[symbol] - for angular_l in range(sym_lmax + 1): - # Get the number of radial functions for this species and l value - sym_l_nmax = nmax[(symbol, angular_l)] - # Get the Wigner D Matrix for this l value - wig_mat = self.matrices[angular_l].T - for _n in range(sym_l_nmax): - # Retrieve the irreducible spherical component - isc = coeffs[curr_idx : curr_idx + (2 * angular_l + 1)] - # Rotate the ISC - rot_isc = isc @ wig_mat - # Account for inversion symmetry - if angular_l % 2 == 1: - rot_isc *= -1 - rot_vect[curr_idx : curr_idx + (2 * angular_l + 1)][:] = rot_isc[:] - # Update the start index for the next ISC - curr_idx += 2 * angular_l + 1 - - return rot_vect - - - def rotate_tensorblock(self, angular_l: int, block: TensorBlock) -> TensorBlock: - """ - Rotates a TensorBlock ``block``, represented in the spherical basis, - according to the Wigner D Real matrices for the given ``l`` value. - Assumes the components of the block are [("o3_mu",),]. - """ - # Get the Wigner matrix for this l value - wig = self.matrices[angular_l].T - - # Copy the block - block_rotated = block.copy() - vals = block_rotated.values - - # Perform the rotation, either with numpy or torch, by taking the - # tensordot product of the irreducible spherical components. Modify - # in-place the values of the copied TensorBlock. - if isinstance(vals, torch.Tensor): - wig = torch.tensor(wig) - block_rotated.values[:] = torch.tensordot( - vals.swapaxes(1, 2), wig, dims=1 - ).swapaxes(1, 2) - elif isinstance(block.values, np.ndarray): - block_rotated.values[:] = np.tensordot( - vals.swapaxes(1, 2), wig, axes=1 - ).swapaxes(1, 2) - else: - raise TypeError("TensorBlock values must be a numpy array or torch tensor.") - - return block_rotated - - def transform_tensormap_so3(self, tensor: TensorMap) -> TensorMap: - """ - Transforms a TensorMap by a by an SO(3) rigid rotation using Wigner-D - matrices. - - Assumes the input tensor follows the metadata structure consistent with - those produce by rascaline. - """ - # Retrieve the key and the position of the l value in the key names - keys = tensor.keys - idx_l_value = keys.names.index("o3_lambda") - - # Iterate over the blocks and rotate - rotated_blocks = [] - for key in keys: - # Retrieve the l value - angular_l = key[idx_l_value] - - # Rotate the block and store - rotated_blocks.append(self.rotate_tensorblock(angular_l, tensor[key])) - - return TensorMap(keys, rotated_blocks) - - def transform_tensormap_o3(self, tensor: TensorMap) -> TensorMap: - """ - Transforms a TensorMap by a by an O(3) transformation: this involves an - SO(3) rigid rotation using Wigner-D Matrices followed by an inversion. - - Assumes the input tensor follows the metadata structure consistent with - those produce by rascaline. - """ - # Retrieve the key and the position of the l value in the key names - keys = tensor.keys - idx_l_value = keys.names.index("o3_lambda") - - # Iterate over the blocks and rotate - new_blocks = [] - for key in keys: - # Retrieve the l value - angular_l = key[idx_l_value] - - # Rotate the block - new_block = self.rotate_tensorblock(angular_l, tensor[key]) - - # Work out the inversion multiplier according to the convention - inversion_multiplier = 1 - if key["o3_lambda"] % 2 == 1: - inversion_multiplier *= -1 - - # "o3_sigma" may not be present if CG iterations haven't been - # performed (i.e. nu=1 rascaline SphericalExpansion) - if "o3_sigma" in keys.names: - if key["o3_sigma"] == -1: - inversion_multiplier *= -1 - - # Invert the block by applying the inversion multiplier - new_block = TensorBlock( - values=new_block.values * inversion_multiplier, - samples=new_block.samples, - components=new_block.components, - properties=new_block.properties, - ) - new_blocks.append(new_block) - - return TensorMap(keys, new_blocks) - - -# ===== Helper functions for WignerDReal - - -def _wigner_d(angular_l: int, angles: Sequence[float]) -> np.ndarray: - """ - Computes the Wigner D matrix: - D^l_{mm'}(alpha, beta, gamma) - from sympy and converts it to numerical values. - - `angles` are the alpha, beta, gamma Euler angles (radians, ZYZ convention) - and l the irrep. - """ - try: - from sympy.physics.wigner import wigner_d - except ModuleNotFoundError: - raise ModuleNotFoundError( - "Calculation of Wigner D matrices requires a sympy installation" - ) - return np.complex128(wigner_d(angular_l, *angles)) - - -def _r2c(sp): - """ - Real to complex SPH. Assumes a block with 2l+1 reals corresponding - to real SPH with m indices from -l to +l - """ - - i_sqrt_2 = 1.0 / np.sqrt(2) - - angular_l = (len(sp) - 1) // 2 # infers l from the vector size - rc = np.zeros(len(sp), dtype=np.complex128) - rc[angular_l] = sp[angular_l] - for m in range(1, angular_l + 1): - rc[angular_l + m] = ( - (sp[angular_l + m] + 1j * sp[angular_l - m]) * i_sqrt_2 * (-1) ** m - ) - rc[angular_l - m] = (sp[angular_l + m] - 1j * sp[angular_l - m]) * i_sqrt_2 - return rc \ No newline at end of file diff --git a/rholearn/utils/structure_builder.py b/rholearn/utils/structure_builder.py index 5550a18..25f886a 100644 --- a/rholearn/utils/structure_builder.py +++ b/rholearn/utils/structure_builder.py @@ -1,10 +1,7 @@ -import itertools import ase -import ase.io import ase.build +import ase.io import numpy as np -import chemiscope - def perturb_slab(slab, noise_scale_factor: float = 0.25): @@ -41,7 +38,9 @@ def perturb_slab(slab, noise_scale_factor: float = 0.25): ] for idx in idxs_to_perturb: - perturbed_slab.positions[idx] += np.random.rand(*perturbed_slab.positions[idx].shape) * noise_scale_factor + perturbed_slab.positions[idx] += ( + np.random.rand(*perturbed_slab.positions[idx].shape) * noise_scale_factor + ) return perturbed_slab @@ -67,7 +66,9 @@ def perturb_slab_constrain_bottom_layers( else: # Identify the indices of the Si atoms on the bottom layer z_min = np.min(perturbed_slab.positions[:, 2]) - idxs_constrained = np.where(perturbed_slab.positions[:, 2] <= z_min + constrained_slice_distance)[0] + idxs_constrained = np.where( + perturbed_slab.positions[:, 2] <= z_min + constrained_slice_distance + )[0] idxs_constrained = np.array(idxs_constrained) # Perturb the unconstrained atoms @@ -78,7 +79,9 @@ def perturb_slab_constrain_bottom_layers( ] for idx in idxs_to_perturb: - perturbed_slab.positions[idx] += np.random.rand(*perturbed_slab.positions[idx].shape) * noise_scale_factor + perturbed_slab.positions[idx] += ( + np.random.rand(*perturbed_slab.positions[idx].shape) * noise_scale_factor + ) return perturbed_slab @@ -90,20 +93,24 @@ def adsorb_h2_on_slab(slab, height: float, lattice_param: float = 5.431020511): """ # Build the H2 molecule: bond length is 0.74 Angstrom h2_bond = 0.74 - h2 = ase.Atoms("H2", positions=[[0, 0, 0], [h2_bond + 2 * np.random.rand(1)[0], 0, 0]]) + h2 = ase.Atoms( + "H2", positions=[[0, 0, 0], [h2_bond + 2 * np.random.rand(1)[0], 0, 0]] + ) ase.build.add_adsorbate( slab, h2, position=np.random.rand(2) * lattice_param, # randomnly places on cell surrface - height=1.5 + np.random.rand(1)[0], # height randomly perturbed from 1.5 above surface + height=1.5 + + np.random.rand(1)[0], # height randomly perturbed from 1.5 above surface ) return slab def build_pristine_bulk_si( - size: tuple, lattice_param: float = 5.431020511, + size: tuple, + lattice_param: float = 5.431020511, ): bulk = ase.build.bulk("Si", crystalstructure="diamond", a=lattice_param) bulk = bulk.repeat((2, 2, 2)) @@ -112,7 +119,7 @@ def build_pristine_bulk_si( bulk.info["category"] = "pristine" return bulk - + def build_pristine_passivated_si_slab( size: tuple, lattice_param: float = 5.431020511, passivate: bool = True @@ -216,7 +223,7 @@ def make_slab_topside_dimer_pair( if buckled: slab[idx1].position[1] += buckled slab[idx2].position[1] -= buckled - slab[idx1].position[2] += (buckled * tilt_factor) - slab[idx2].position[2] -= (buckled * tilt_factor) + slab[idx1].position[2] += buckled * tilt_factor + slab[idx2].position[2] -= buckled * tilt_factor return slab diff --git a/rholearn/utils/system.py b/rholearn/utils/system.py index 2c7dd0c..79a58a3 100644 --- a/rholearn/utils/system.py +++ b/rholearn/utils/system.py @@ -3,26 +3,20 @@ """ from os.path import exists -from typing import List, Optional, Tuple, Union +from typing import List, Optional, Union +import ase +import metatensor +import metatensor.torch import numpy as np import torch - -import ase +import vesin from ase.geometry.analysis import Analysis from chemfiles import Atom, Frame, Trajectory - -import vesin - -import metatensor -import metatensor.torch from metatensor.torch.atomistic import System -from rholearn.utils import ( - ATOMIC_NUMBERS_TO_SYMBOLS, - ATOMIC_SYMBOLS_TO_NUMBERS, - _dispatch, -) +from rholearn.utils import ATOMIC_NUMBERS_TO_SYMBOLS, ATOMIC_SYMBOLS_TO_NUMBERS +from rholearn.utils._dispatch import int_array def read_frames_from_xyz( @@ -78,10 +72,10 @@ def atomic_number_to_atomic_symbol(number: int) -> str: If ``number`` corresponds to a proton number on the periodic table, the standard chemical symbol is returned. - If ``number`` is greater than 1000, it is assumed to be - a pseudo-species. Returned is a string of the form "X_n", where X is the standard - chemical species of the element with proton number Z ``number % 1000``, and n is given - by ``number // 1000``. + If ``number`` is greater than 1000, it is assumed to be a pseudo-species. Returned + is a string of the form "X_n", where X is the standard chemical species of the + element with proton number Z ``number % 1000``, and n is given by ``number // + 1000``. """ assert number >= 0, f"Invalid atomic number: {number}. Must be a positive integer." if number in ATOMIC_NUMBERS_TO_SYMBOLS: @@ -259,5 +253,5 @@ def get_neighbor_list( return mts.Labels( names=["system", "atom_1", "atom_2"], - values=_dispatch.int_array(labels_values, backend=backend), + values=int_array(labels_values, backend=backend), ) diff --git a/rholearn/utils/utils.py b/rholearn/utils/utils.py index b48d462..3509d51 100644 --- a/rholearn/utils/utils.py +++ b/rholearn/utils/utils.py @@ -1,15 +1,10 @@ -import ctypes import datetime -import gc -import os -import pickle -from typing import List, Union, Optional +from typing import Union +import metatensor as mts import numpy as np import torch - -import metatensor as mts -from metatensor import Labels, TensorBlock, TensorMap +from metatensor import TensorBlock, TensorMap def timestamp() -> str: @@ -23,7 +18,7 @@ def make_contiguous_numpy(tensor: TensorMap) -> TensorMap: gradient values contiguous in memory. """ new_blocks = [] - for key, block in tensor.items(): + for _, block in tensor.items(): new_block = TensorBlock( values=np.ascontiguousarray(block.values), samples=block.samples, diff --git a/setup.py b/setup.py deleted file mode 100644 index 610d8f3..0000000 --- a/setup.py +++ /dev/null @@ -1,16 +0,0 @@ -from setuptools import setup, find_packages - -setup( - name="rholearn", - version="0.0.0", - packages=find_packages( - include=[ - "rholearn", - "rholearn.*", - "rholearn/aims_interface", - "rholearn/aims_interface.*", - "rholearn/utils", - "rholearn/utils.*", - ] - ), -) diff --git a/tests/rholearn/generate_example_data/isolated/commands.sh b/tests/rholearn/generate_example_data/isolated/commands.sh old mode 100755 new mode 100644 index 78bf32a..8f297e9 --- a/tests/rholearn/generate_example_data/isolated/commands.sh +++ b/tests/rholearn/generate_example_data/isolated/commands.sh @@ -1,16 +1,16 @@ # ===== Run these commands separately and in order to generate the example data # Run SCF -# python -c 'from rholearn.aims_interface import scf; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; scf.run_scf(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import scf; scf.run_scf()' # Process SCF -# python -c 'from rholearn.aims_interface import scf; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; scf.process_scf(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import scf; scf.process_scf()' # Setup RI -# python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.set_up_ri_fit_sbatch(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.set_up_ri_fit_sbatch()' # Run RI -# python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.run_ri_fit(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.run_ri_fit()' # Process RI -# python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.process_ri_fit(DFT_SETTINGS, HPC_SETTINGS)' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.process_ri_fit()' diff --git a/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/calc_info.pickle b/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/calc_info.pickle index afe758a..312cdbd 100644 Binary files a/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/calc_info.pickle and b/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/calc_info.pickle differ diff --git a/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/df_error.pickle b/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/df_error.pickle index ad58fe3..425bce0 100644 Binary files a/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/df_error.pickle and b/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/df_error.pickle differ diff --git a/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_coeffs.npz b/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_coeffs.npz index 8492769..6b7f8ba 100644 Binary files a/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_coeffs.npz and b/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_coeffs.npz differ diff --git a/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_ovlp.npz b/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_ovlp.npz index 460bf23..84ce38c 100644 Binary files a/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_ovlp.npz and b/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_ovlp.npz differ diff --git a/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_projs.npz b/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_projs.npz index 0203306..dbd7330 100644 Binary files a/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_projs.npz and b/tests/rholearn/generate_example_data/isolated/data/processed/0/edensity/ri_projs.npz differ diff --git a/tests/rholearn/generate_example_data/isolated/dft-options.yaml b/tests/rholearn/generate_example_data/isolated/dft-options.yaml new file mode 100644 index 0000000..362590a --- /dev/null +++ b/tests/rholearn/generate_example_data/isolated/dft-options.yaml @@ -0,0 +1,11 @@ +# Absolute path to the top directory where FHI-aims output data will be stored +DATA_DIR: /path/to/rholearn/tests/rholearn/generate_example_data/isolated/data + +# Absolute path to .xyz file containing the whole dataset +XYZ: /path/to/rholearn/tests/rholearn/generate_example_data/isolated/data/isolated.xyz + +# The FHI-aims run command, including absolute path to aims executable +AIMS_COMMAND: "srun /path/to/aims.x < control.in > aims.out" + +# Absolute path to species defaults directory +SPECIES_DEFAULTS: /path/to/rholearn/tests/rholearn/generate_example_data/isolated/aims_species/edensity/tight/default \ No newline at end of file diff --git a/tests/rholearn/generate_example_data/isolated/dft_settings.py b/tests/rholearn/generate_example_data/isolated/dft_settings.py deleted file mode 100644 index 680e316..0000000 --- a/tests/rholearn/generate_example_data/isolated/dft_settings.py +++ /dev/null @@ -1,54 +0,0 @@ -""" -User settings for running DFT and RI procedures in FHI-aims. Use this file to overwrite -settings found in :py:mod:`rholearn.settings.defaults.dft_defaults`. - -For global variables that are dictionaries, the user settings are used to 'update' the -defaults - thus only overwriting the keys that are present in the user settings. - -Any variables defined here must be included in the final dictionary `DFT_SETTINGS` at -the end of this file. -""" - -# Absolute path to the top directory where FHI-aims output data will be stored -_ISOLATED_DIR = "path/to/rholearn/tests/rholearn/generate_example_data/isolated/" -DATA_DIR = _ISOLATED_DIR + "data/" - -# Absolute path to .xyz file containing dataset -XYZ = DATA_DIR + "isolated.xyz" - -# List of frame indices for the above dataset to compute reference data for -FRAME_IDXS = [0] - -# The FHI-aims run command, including absolute path to aims executable -AIMS_COMMAND = "srun /path/to/aims.x < control.in > aims.out" - -# Absolute path to species defaults directory -SPECIES_DEFAULTS = _ISOLATED_DIR + "aims_species/edensity/tight/default" - -# Other user settings here: -# ... - -# Physical settings for running FHI-aims -BASE_AIMS = { - "xc": "pbe", - "spin": "none", - "charge": 0, - "relativistic": "atomic_zora scalar", -} - -# For SCF procedure -SCF = { - "elsi_restart": "write 1000", - # "output": "cube total_density", -} - -# Final dictionary of DFT settings -DFT_SETTINGS = { - "DATA_DIR": DATA_DIR, - "XYZ": XYZ, - "FRAME_IDXS": FRAME_IDXS, - "AIMS_COMMAND": AIMS_COMMAND, - "SPECIES_DEFAULTS": SPECIES_DEFAULTS, - "BASE_AIMS": BASE_AIMS, - "SCF": SCF, -} \ No newline at end of file diff --git a/tests/rholearn/generate_example_data/isolated/hpc-options.yaml b/tests/rholearn/generate_example_data/isolated/hpc-options.yaml new file mode 100644 index 0000000..1b153df --- /dev/null +++ b/tests/rholearn/generate_example_data/isolated/hpc-options.yaml @@ -0,0 +1,21 @@ +# Slurm parameters for the HPC submission script +SLURM_PARAMS: + job-name: tests + nodes: 1 + time: "00:15:00" + mem-per-cpu: 0 + partition: "jobs" + ntasks-per-node: 18 + +# Modules to load in the HPC submission script, i.e. "module load X" +LOAD_MODULES: + - "intel" + - "intel-mpi" + - "intel-mkl" + +# Environment variables to export in the HPC submission script, i.e. "export X" +EXPORT_VARIABLES: + - "OMP_NUM_THREADS=1" + - "MKL_DYNAMIC=FALSE" + - "MKL_NUM_THREADS=1" + - "I_MPI_FABRICS=shm" \ No newline at end of file diff --git a/tests/rholearn/generate_example_data/isolated/hpc_settings.py b/tests/rholearn/generate_example_data/isolated/hpc_settings.py deleted file mode 100644 index 5ac3a1a..0000000 --- a/tests/rholearn/generate_example_data/isolated/hpc_settings.py +++ /dev/null @@ -1,35 +0,0 @@ -""" -Settings for running calculations on HPC clusters. - -Any variables defined here must be included in the final dictionary `HPC_SETTINGS` at -the end of this file. -""" - -# Slurm scheduler parameters -SLURM_PARAMS = { - "job-name": "test-data", - "nodes": 1, - "time": "00:15:00", - "mem-per-cpu": 0, - "partition": "jobs", - "ntasks-per-node": 40, -} - -# Cluster settings to include in run scripts -HPC = { - "load_modules": [ # modules to load, i.e. "module load X" - "intel", "intel-mpi", "intel-mkl" - ], - "export_vars": [ # environment variables to export, i.e. "export X" - "OMP_NUM_THREADS=1", - "MKL_DYNAMIC=FALSE", - "MKL_NUM_THREADS=1", - "I_MPI_FABRICS=shm", - ], -} - -# Final dictionary of HPC settings -HPC_SETTINGS = { - "SLURM_PARAMS": SLURM_PARAMS, - "HPC": HPC, -} \ No newline at end of file diff --git a/tests/rholearn/generate_example_data/qm7/commands.sh b/tests/rholearn/generate_example_data/qm7/commands.sh index fa147b0..83aeeb1 100755 --- a/tests/rholearn/generate_example_data/qm7/commands.sh +++ b/tests/rholearn/generate_example_data/qm7/commands.sh @@ -1,25 +1,25 @@ # ===== Run these commands separately and in order to generate the example data # Run SCF -# python -c 'from rholearn.aims_interface import scf; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; scf.run_scf(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import scf; scf.run_scf()' # Process SCF -# python -c 'from rholearn.aims_interface import scf; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; scf.process_scf(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import scf; scf.process_scf()' # Setup RI -# python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.set_up_ri_fit_sbatch(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.set_up_ri_fit_sbatch()' # Run RI -# python -c 'from rholearn.aims_interface import ri_fit; from dft_settings import DFT_SETTINGS; from hpc_settings import HPC_SETTINGS; ri_fit.run_ri_fit(DFT_SETTINGS, HPC_SETTINGS);' +python -c 'from rholearn.aims_interface import ri_fit; ri_fit.run_ri_fit()' # Process RI -# python 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b/tests/rholearn/generate_example_data/qm7/data/processed/2/edensity/squared_error.pt index 7610061..91fca1c 100644 Binary files a/tests/rholearn/generate_example_data/qm7/data/processed/2/edensity/squared_error.pt and b/tests/rholearn/generate_example_data/qm7/data/processed/2/edensity/squared_error.pt differ diff --git a/tests/rholearn/generate_example_data/qm7/dft-options.yaml b/tests/rholearn/generate_example_data/qm7/dft-options.yaml new file mode 100644 index 0000000..6790988 --- /dev/null +++ b/tests/rholearn/generate_example_data/qm7/dft-options.yaml @@ -0,0 +1,11 @@ +# Absolute path to the top directory where FHI-aims output data will be stored +DATA_DIR: /path/to/rholearn/tests/rholearn/generate_example_data/qm7/data + +# Absolute path to .xyz file containing the whole dataset +XYZ: /path/to/rholearn/tests/rholearn/generate_example_data/qm7/data/qm7.xyz + +# The FHI-aims run command, including absolute path to aims executable +AIMS_COMMAND: "srun /path/to/aims.x < control.in > aims.out" + +# Absolute path to species defaults directory +SPECIES_DEFAULTS: /path/to/rholearn/tests/rholearn/generate_example_data/qm7/aims_species/edensity/tight/default \ No newline at end of file diff --git a/tests/rholearn/generate_example_data/qm7/dft_settings.py b/tests/rholearn/generate_example_data/qm7/dft_settings.py deleted file mode 100644 index ccee7ab..0000000 --- a/tests/rholearn/generate_example_data/qm7/dft_settings.py +++ /dev/null @@ -1,54 +0,0 @@ -""" -User settings for running DFT and RI procedures in FHI-aims. Use this file to overwrite -settings found in :py:mod:`rholearn.settings.defaults.dft_defaults`. - -For global variables that are dictionaries, the user settings are used to 'update' the -defaults - thus only overwriting the keys that are present in the user settings. - -Any variables defined here must be included in the final dictionary `DFT_SETTINGS` at -the end of this file. -""" - -# Absolute path to the top directory where FHI-aims output data will be stored -_QM7_DIR = "/home/abbott/codes/rholearn/tests/rholearn/generate_example_data/qm7/" -DATA_DIR = _QM7_DIR + "data/" - -# Absolute path to .xyz file containing dataset -XYZ = DATA_DIR + "qm7.xyz" - -# List of frame indices for the above dataset to compute reference data for -FRAME_IDXS = [0, 1, 2] - -# The FHI-aims run command, including absolute path to aims executable -AIMS_COMMAND = "srun /home/abbott/codes/aims_files/binaries/aims.240925.scalapack.mpi.x < control.in > aims.out" - -# Absolute path to species defaults directory -SPECIES_DEFAULTS = _QM7_DIR + "aims_species/edensity/tight/default" - -# Other user settings here: -# ... - -# Physical settings for running FHI-aims -BASE_AIMS = { - "xc": "pbe", - "spin": "none", - "charge": 0, - "relativistic": "atomic_zora scalar", -} - -# For SCF procedure -SCF = { - "elsi_restart": "write 1000", - # "output": "cube total_density", -} - -# Final dictionary of DFT settings -DFT_SETTINGS = { - "DATA_DIR": DATA_DIR, - "XYZ": XYZ, - "FRAME_IDXS": FRAME_IDXS, - "AIMS_COMMAND": AIMS_COMMAND, - "SPECIES_DEFAULTS": SPECIES_DEFAULTS, - "BASE_AIMS": BASE_AIMS, - "SCF": SCF, -} \ No newline at end of file diff --git a/tests/rholearn/generate_example_data/qm7/hpc-options.yaml b/tests/rholearn/generate_example_data/qm7/hpc-options.yaml new file mode 100644 index 0000000..1b153df --- /dev/null +++ b/tests/rholearn/generate_example_data/qm7/hpc-options.yaml @@ -0,0 +1,21 @@ +# Slurm parameters for the HPC submission script +SLURM_PARAMS: + job-name: tests + nodes: 1 + time: "00:15:00" + mem-per-cpu: 0 + partition: "jobs" + ntasks-per-node: 18 + +# Modules to load in the HPC submission script, i.e. "module load X" +LOAD_MODULES: + - "intel" + - "intel-mpi" + - "intel-mkl" + +# Environment variables to export in the HPC submission script, i.e. "export X" +EXPORT_VARIABLES: + - "OMP_NUM_THREADS=1" + - "MKL_DYNAMIC=FALSE" + - "MKL_NUM_THREADS=1" + - "I_MPI_FABRICS=shm" \ No newline at end of file diff --git a/tests/rholearn/generate_example_data/qm7/hpc_settings.py b/tests/rholearn/generate_example_data/qm7/hpc_settings.py deleted file mode 100644 index 5ac3a1a..0000000 --- a/tests/rholearn/generate_example_data/qm7/hpc_settings.py +++ /dev/null @@ -1,35 +0,0 @@ -""" -Settings for running calculations on HPC clusters. - -Any variables defined here must be included in the final dictionary `HPC_SETTINGS` at -the end of this file. -""" - -# Slurm scheduler parameters -SLURM_PARAMS = { - "job-name": "test-data", - "nodes": 1, - "time": "00:15:00", - "mem-per-cpu": 0, - "partition": "jobs", - "ntasks-per-node": 40, -} - -# Cluster settings to include in run scripts -HPC = { - "load_modules": [ # modules to load, i.e. "module load X" - "intel", "intel-mpi", "intel-mkl" - ], - "export_vars": [ # environment variables to export, i.e. "export X" - "OMP_NUM_THREADS=1", - "MKL_DYNAMIC=FALSE", - "MKL_NUM_THREADS=1", - "I_MPI_FABRICS=shm", - ], -} - -# Final dictionary of HPC settings -HPC_SETTINGS = { - "SLURM_PARAMS": SLURM_PARAMS, - "HPC": HPC, -} \ No newline at end of file diff --git a/tests/rholearn/generate_example_data/qm7/ri_rebuild_process.py b/tests/rholearn/generate_example_data/qm7/ri_rebuild_process.py index 2ad267a..02f59c0 100644 --- a/tests/rholearn/generate_example_data/qm7/ri_rebuild_process.py +++ b/tests/rholearn/generate_example_data/qm7/ri_rebuild_process.py @@ -10,13 +10,14 @@ from rholearn.utils import convert from rholearn.utils.io import unpickle_dict -from dft_settings import * + +DATA_DIR = "/home/abbott/codes/rholearn/tests/rholearn/generate_example_data/qm7/data" ri_dir = lambda A: join(DATA_DIR, "raw", f"{A}", "edensity") rebuild_dir = lambda A: join(ri_dir(A), "rebuild") processed_dir = lambda A: join(DATA_DIR, "processed", f"{A}", "edensity") -for A in FRAME_IDXS: +for A in [0, 1, 2]: # Convert the ML coeffs to metatensor and save ml_coeffs_numpy = np.loadtxt(join(rebuild_dir(A), "ri_restart_coeffs.out")) basis_set = unpickle_dict(join(processed_dir(A), "basis_set.pickle")) diff --git a/tests/rholearn/generate_example_data/qm7/ri_rebuild_setup.py b/tests/rholearn/generate_example_data/qm7/ri_rebuild_setup.py index c1ebc27..4fccc87 100644 --- a/tests/rholearn/generate_example_data/qm7/ri_rebuild_setup.py +++ b/tests/rholearn/generate_example_data/qm7/ri_rebuild_setup.py @@ -3,11 +3,10 @@ import numpy as np -from dft_settings import * - +DATA_DIR = "/home/abbott/codes/rholearn/tests/rholearn/generate_example_data/qm7/data" ri_dir = lambda A: join(DATA_DIR, "raw", f"{A}", "edensity") -for A in FRAME_IDXS: +for A in range(3): shutil.move( join(ri_dir(A), "ri_restart_coeffs.out"), join(ri_dir(A), "ri_restart_coeffs.out.copy"), diff --git a/tox.ini b/tox.ini new file mode 100644 index 0000000..bd6c25f --- /dev/null +++ b/tox.ini @@ -0,0 +1,55 @@ +[tox] +# https://github.com/tox-dev/tox/issues/3238 +requires = tox==4.14.0 + +# these are the default environments, i.e. the list of tests running when you +# execute `tox` in the command-line without anything else +envlist = + lint + tests + + +[testenv] +passenv = * +lint-folders = "{toxinidir}/rholearn" + +packaging_deps = + setuptools + wheel + cmake + +[testenv:lint] +description = + lint the Python code with flake8 (code linter), black (code formatter), and isort + (sorting of imports) +package = skip +deps = + black + blackdoc + flake8 + flake8-bugbear + isort + +commands = + flake8 {[testenv]lint-folders} + black --check --diff {[testenv]lint-folders} + blackdoc --check --diff {[testenv]lint-folders} + isort --check-only --diff {[testenv]lint-folders} + + +[testenv:format] +description = Abuse tox to do actual formatting on all files. +package = skip +deps = + black + blackdoc + isort +commands = + black {[testenv]lint-folders} + blackdoc {[testenv]lint-folders} + isort {[testenv]lint-folders} + + +[flake8] +max_line_length = 88 +extend-ignore = E203 \ No newline at end of file