├── .github └── workflows │ ├── changelog.yaml │ ├── publish.yaml │ └── tests.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── .python-version ├── CHANGELOG.md ├── CITATION.cff ├── CONTRIBUTING.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── configs ├── config_tensor.yaml ├── kitchen-sink.yaml ├── minimal.yaml └── realistic.yaml ├── docs └── source │ ├── _static │ ├── Na.html │ ├── custom.css │ ├── lj-parity-prefit.svg │ ├── lj-parity-raw.svg │ ├── lj-parity-relative.svg │ ├── logo-square.svg │ ├── logo-text.svg │ └── water.html │ ├── building-blocks │ ├── aggregation.rst │ ├── bessel.svg │ ├── distances.rst │ ├── e3nn.rst │ ├── envelopes.rst │ ├── erbf.svg │ ├── gaussian.svg │ ├── nn.rst │ ├── root.rst │ ├── scaling.rst │ └── sin.svg │ ├── cli │ ├── graph-pes-id.rst │ ├── graph-pes-resume.rst │ ├── graph-pes-test.rst │ └── graph-pes-train │ │ ├── complete-docs.rst │ │ ├── examples.rst │ │ ├── root.rst │ │ └── the-basics.rst │ ├── conf.py │ ├── data │ ├── atomic_graph.rst │ ├── datasets.rst │ ├── loader.rst │ └── root.rst │ ├── development.rst │ ├── fitting │ ├── callbacks.rst │ ├── losses.rst │ ├── optimizers.rst │ └── root.rst │ ├── hide-title.html │ ├── index.rst │ ├── interfaces │ ├── mace.rst │ ├── mattersim.rst │ └── orb.rst │ ├── models │ ├── addition.rst │ ├── lj-dimer.svg │ ├── many-body │ │ ├── eddp.rst │ │ ├── mace.rst │ │ ├── nequip.rst │ │ ├── orb.rst │ │ ├── painn.rst │ │ ├── root.rst │ │ ├── schnet.rst │ │ ├── stillinger-weber.rst │ │ └── tensornet.rst │ ├── morse-dimer.svg │ ├── offsets.rst │ ├── pairwise.rst │ ├── root.rst │ └── zbl-dimer.svg │ ├── quickstart │ ├── custom-training-loop.ipynb │ ├── fine-tune.yaml │ ├── fine-tuning.ipynb │ ├── implement-a-model.ipynb │ ├── mp0.yaml │ ├── orb.yaml │ ├── parity-plot.svg │ ├── quickstart-cgap17.yaml │ ├── quickstart.ipynb │ └── root.rst │ ├── theory.ipynb │ ├── tools │ ├── Cu-LJ-default-parity.svg │ ├── analysis.rst │ ├── ase.ipynb │ ├── dimer-curve.svg │ ├── lammps.ipynb │ └── torch-sim.ipynb │ └── utils.rst ├── pyproject.toml ├── scripts └── build-lammps.sh ├── src └── graph_pes │ ├── __init__.py │ ├── atomic_graph.py │ ├── config │ ├── shared.py │ ├── testing.py │ ├── training-defaults.yaml │ └── training.py │ ├── data │ ├── __init__.py │ ├── ase_db.py │ ├── datasets.py │ ├── loader.py │ └── transforms.py │ ├── graph_pes_model.py │ ├── graph_property_model.py │ ├── interfaces │ ├── __init__.py │ ├── _mace.py │ ├── _mattersim.py │ ├── _orb.py │ ├── base.py │ ├── mace_test.py │ ├── mattersim_test.py │ ├── orb_test.py │ └── quick.yaml │ ├── models │ ├── __init__.py │ ├── addition.py │ ├── components │ │ ├── aggregation.py │ │ ├── distances.py │ │ └── scaling.py │ ├── e3nn │ │ ├── _high_order_CG_coeff.pt │ │ ├── mace.py │ │ ├── mace_utils.py │ │ ├── nequip.py │ │ └── utils.py │ ├── eddp.py │ ├── offsets.py │ ├── orb.py │ ├── painn.py │ ├── pairwise.py │ ├── schnet.py │ ├── scripted.py │ ├── stillinger_weber.py │ ├── tensornet.py │ └── unit_converter.py │ ├── pair_style │ ├── pair_graph_pes.cpp │ └── pair_graph_pes.h │ ├── scripts │ ├── id.py │ ├── resume.py │ ├── test.py │ ├── train.py │ └── utils.py │ ├── training │ ├── callbacks.py │ ├── loss.py │ ├── opt.py │ ├── tasks.py │ └── utils.py │ └── utils │ ├── analysis.py │ ├── calculator.py │ ├── distributed.py │ ├── lammps.py │ ├── logger.py │ ├── misc.py │ ├── nn.py │ ├── sampling.py │ ├── shift_and_scale.py │ └── threebody.py ├── tests ├── __init__.py ├── config │ └── test_config.py ├── conftest.py ├── data │ ├── __init__.py │ ├── schnetpack_data.db │ ├── test_ase_datasets.py │ └── test_db.py ├── graphs │ ├── __init__.py │ ├── test_atomic_graph.py │ ├── test_batching.py │ ├── test_conversions.py │ └── test_threebody.py ├── helpers │ ├── __init__.py │ └── test.xyz ├── models │ ├── __init__.py │ ├── components │ │ ├── test_aggregation.py │ │ └── test_distances.py │ ├── test_correctness.py │ ├── test_cutoffs.py │ ├── test_direct_prediction.py │ ├── test_equivariance.py │ ├── test_freezing.py │ ├── test_models.py │ ├── test_offsets.py │ ├── test_parameter_counting.py │ ├── test_predictions.py │ ├── test_scripting.py │ └── test_state_dict.py ├── training │ ├── __init__.py │ ├── test_callbacks.py │ ├── test_config.py │ ├── test_integration.py │ ├── test_loss.py │ ├── test_opt.py │ ├── test_pre_fit.py │ └── test_train_script.py └── utils │ ├── __init__.py │ ├── test_analysis.py │ ├── test_auto_offset.py │ ├── test_calculator.py │ ├── test_deploy.py │ ├── test_dtypes.py │ ├── test_lammps.py │ ├── test_misc.py │ ├── test_multi_sequence.py │ ├── test_nn.py │ └── test_sampling.py └── uv.lock /.github/workflows/changelog.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/.github/workflows/changelog.yaml -------------------------------------------------------------------------------- /.github/workflows/publish.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/.github/workflows/publish.yaml -------------------------------------------------------------------------------- /.github/workflows/tests.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/.github/workflows/tests.yaml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/.gitignore -------------------------------------------------------------------------------- /.pre-commit-config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/.pre-commit-config.yaml -------------------------------------------------------------------------------- /.python-version: -------------------------------------------------------------------------------- 1 | 3.9 -------------------------------------------------------------------------------- /CHANGELOG.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/CHANGELOG.md -------------------------------------------------------------------------------- /CITATION.cff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/CITATION.cff -------------------------------------------------------------------------------- /CONTRIBUTING.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/CONTRIBUTING.md -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/LICENSE -------------------------------------------------------------------------------- /MANIFEST.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/MANIFEST.in -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/README.md -------------------------------------------------------------------------------- /configs/config_tensor.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/configs/config_tensor.yaml -------------------------------------------------------------------------------- /configs/kitchen-sink.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/configs/kitchen-sink.yaml -------------------------------------------------------------------------------- /configs/minimal.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/configs/minimal.yaml -------------------------------------------------------------------------------- /configs/realistic.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/configs/realistic.yaml -------------------------------------------------------------------------------- /docs/source/_static/Na.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/_static/Na.html -------------------------------------------------------------------------------- /docs/source/_static/custom.css: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/_static/custom.css -------------------------------------------------------------------------------- /docs/source/_static/lj-parity-prefit.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/_static/lj-parity-prefit.svg -------------------------------------------------------------------------------- /docs/source/_static/lj-parity-raw.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/_static/lj-parity-raw.svg -------------------------------------------------------------------------------- /docs/source/_static/lj-parity-relative.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/_static/lj-parity-relative.svg -------------------------------------------------------------------------------- /docs/source/_static/logo-square.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/_static/logo-square.svg -------------------------------------------------------------------------------- /docs/source/_static/logo-text.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/_static/logo-text.svg -------------------------------------------------------------------------------- /docs/source/_static/water.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/_static/water.html -------------------------------------------------------------------------------- /docs/source/building-blocks/aggregation.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/aggregation.rst -------------------------------------------------------------------------------- /docs/source/building-blocks/bessel.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/bessel.svg -------------------------------------------------------------------------------- /docs/source/building-blocks/distances.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/distances.rst -------------------------------------------------------------------------------- /docs/source/building-blocks/e3nn.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/e3nn.rst -------------------------------------------------------------------------------- /docs/source/building-blocks/envelopes.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/envelopes.rst -------------------------------------------------------------------------------- /docs/source/building-blocks/erbf.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/erbf.svg -------------------------------------------------------------------------------- /docs/source/building-blocks/gaussian.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/gaussian.svg -------------------------------------------------------------------------------- /docs/source/building-blocks/nn.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/nn.rst -------------------------------------------------------------------------------- /docs/source/building-blocks/root.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/root.rst -------------------------------------------------------------------------------- /docs/source/building-blocks/scaling.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/scaling.rst -------------------------------------------------------------------------------- /docs/source/building-blocks/sin.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/building-blocks/sin.svg -------------------------------------------------------------------------------- /docs/source/cli/graph-pes-id.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/cli/graph-pes-id.rst -------------------------------------------------------------------------------- /docs/source/cli/graph-pes-resume.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/cli/graph-pes-resume.rst -------------------------------------------------------------------------------- /docs/source/cli/graph-pes-test.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/cli/graph-pes-test.rst -------------------------------------------------------------------------------- /docs/source/cli/graph-pes-train/complete-docs.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/cli/graph-pes-train/complete-docs.rst -------------------------------------------------------------------------------- /docs/source/cli/graph-pes-train/examples.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/cli/graph-pes-train/examples.rst -------------------------------------------------------------------------------- /docs/source/cli/graph-pes-train/root.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/cli/graph-pes-train/root.rst -------------------------------------------------------------------------------- /docs/source/cli/graph-pes-train/the-basics.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/cli/graph-pes-train/the-basics.rst -------------------------------------------------------------------------------- /docs/source/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/conf.py -------------------------------------------------------------------------------- /docs/source/data/atomic_graph.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/data/atomic_graph.rst -------------------------------------------------------------------------------- /docs/source/data/datasets.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/data/datasets.rst -------------------------------------------------------------------------------- /docs/source/data/loader.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/data/loader.rst -------------------------------------------------------------------------------- /docs/source/data/root.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/data/root.rst -------------------------------------------------------------------------------- /docs/source/development.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/development.rst -------------------------------------------------------------------------------- /docs/source/fitting/callbacks.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/fitting/callbacks.rst -------------------------------------------------------------------------------- /docs/source/fitting/losses.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/fitting/losses.rst -------------------------------------------------------------------------------- /docs/source/fitting/optimizers.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/fitting/optimizers.rst -------------------------------------------------------------------------------- /docs/source/fitting/root.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/fitting/root.rst -------------------------------------------------------------------------------- /docs/source/hide-title.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/hide-title.html -------------------------------------------------------------------------------- /docs/source/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/index.rst -------------------------------------------------------------------------------- /docs/source/interfaces/mace.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/interfaces/mace.rst -------------------------------------------------------------------------------- /docs/source/interfaces/mattersim.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/interfaces/mattersim.rst -------------------------------------------------------------------------------- /docs/source/interfaces/orb.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/interfaces/orb.rst -------------------------------------------------------------------------------- /docs/source/models/addition.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/addition.rst -------------------------------------------------------------------------------- /docs/source/models/lj-dimer.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/lj-dimer.svg -------------------------------------------------------------------------------- /docs/source/models/many-body/eddp.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/many-body/eddp.rst -------------------------------------------------------------------------------- /docs/source/models/many-body/mace.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/many-body/mace.rst -------------------------------------------------------------------------------- /docs/source/models/many-body/nequip.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/many-body/nequip.rst -------------------------------------------------------------------------------- /docs/source/models/many-body/orb.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/many-body/orb.rst -------------------------------------------------------------------------------- /docs/source/models/many-body/painn.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/many-body/painn.rst -------------------------------------------------------------------------------- /docs/source/models/many-body/root.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/many-body/root.rst -------------------------------------------------------------------------------- /docs/source/models/many-body/schnet.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/many-body/schnet.rst -------------------------------------------------------------------------------- /docs/source/models/many-body/stillinger-weber.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/many-body/stillinger-weber.rst -------------------------------------------------------------------------------- /docs/source/models/many-body/tensornet.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/many-body/tensornet.rst -------------------------------------------------------------------------------- /docs/source/models/morse-dimer.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/morse-dimer.svg -------------------------------------------------------------------------------- /docs/source/models/offsets.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/offsets.rst -------------------------------------------------------------------------------- /docs/source/models/pairwise.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/pairwise.rst -------------------------------------------------------------------------------- /docs/source/models/root.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/root.rst -------------------------------------------------------------------------------- /docs/source/models/zbl-dimer.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/models/zbl-dimer.svg -------------------------------------------------------------------------------- /docs/source/quickstart/custom-training-loop.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/quickstart/custom-training-loop.ipynb -------------------------------------------------------------------------------- /docs/source/quickstart/fine-tune.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/quickstart/fine-tune.yaml -------------------------------------------------------------------------------- /docs/source/quickstart/fine-tuning.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/quickstart/fine-tuning.ipynb -------------------------------------------------------------------------------- /docs/source/quickstart/implement-a-model.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/quickstart/implement-a-model.ipynb -------------------------------------------------------------------------------- /docs/source/quickstart/mp0.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/quickstart/mp0.yaml -------------------------------------------------------------------------------- /docs/source/quickstart/orb.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/quickstart/orb.yaml -------------------------------------------------------------------------------- /docs/source/quickstart/parity-plot.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/quickstart/parity-plot.svg -------------------------------------------------------------------------------- /docs/source/quickstart/quickstart-cgap17.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/quickstart/quickstart-cgap17.yaml -------------------------------------------------------------------------------- /docs/source/quickstart/quickstart.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/quickstart/quickstart.ipynb -------------------------------------------------------------------------------- /docs/source/quickstart/root.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/quickstart/root.rst -------------------------------------------------------------------------------- /docs/source/theory.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/theory.ipynb -------------------------------------------------------------------------------- /docs/source/tools/Cu-LJ-default-parity.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/tools/Cu-LJ-default-parity.svg -------------------------------------------------------------------------------- /docs/source/tools/analysis.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/tools/analysis.rst -------------------------------------------------------------------------------- /docs/source/tools/ase.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/tools/ase.ipynb -------------------------------------------------------------------------------- /docs/source/tools/dimer-curve.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/tools/dimer-curve.svg -------------------------------------------------------------------------------- /docs/source/tools/lammps.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/tools/lammps.ipynb -------------------------------------------------------------------------------- /docs/source/tools/torch-sim.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/tools/torch-sim.ipynb -------------------------------------------------------------------------------- /docs/source/utils.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/docs/source/utils.rst -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/pyproject.toml -------------------------------------------------------------------------------- /scripts/build-lammps.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/scripts/build-lammps.sh -------------------------------------------------------------------------------- /src/graph_pes/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/__init__.py -------------------------------------------------------------------------------- /src/graph_pes/atomic_graph.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/atomic_graph.py -------------------------------------------------------------------------------- /src/graph_pes/config/shared.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/config/shared.py -------------------------------------------------------------------------------- /src/graph_pes/config/testing.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/config/testing.py -------------------------------------------------------------------------------- /src/graph_pes/config/training-defaults.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/config/training-defaults.yaml -------------------------------------------------------------------------------- /src/graph_pes/config/training.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/config/training.py -------------------------------------------------------------------------------- /src/graph_pes/data/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/data/__init__.py -------------------------------------------------------------------------------- /src/graph_pes/data/ase_db.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/data/ase_db.py -------------------------------------------------------------------------------- /src/graph_pes/data/datasets.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/data/datasets.py -------------------------------------------------------------------------------- /src/graph_pes/data/loader.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/data/loader.py -------------------------------------------------------------------------------- /src/graph_pes/data/transforms.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/data/transforms.py -------------------------------------------------------------------------------- /src/graph_pes/graph_pes_model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/graph_pes_model.py -------------------------------------------------------------------------------- /src/graph_pes/graph_property_model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/graph_property_model.py -------------------------------------------------------------------------------- /src/graph_pes/interfaces/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/interfaces/__init__.py -------------------------------------------------------------------------------- /src/graph_pes/interfaces/_mace.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/interfaces/_mace.py -------------------------------------------------------------------------------- /src/graph_pes/interfaces/_mattersim.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/interfaces/_mattersim.py -------------------------------------------------------------------------------- /src/graph_pes/interfaces/_orb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/interfaces/_orb.py -------------------------------------------------------------------------------- /src/graph_pes/interfaces/base.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/interfaces/base.py -------------------------------------------------------------------------------- /src/graph_pes/interfaces/mace_test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/interfaces/mace_test.py -------------------------------------------------------------------------------- /src/graph_pes/interfaces/mattersim_test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/interfaces/mattersim_test.py -------------------------------------------------------------------------------- /src/graph_pes/interfaces/orb_test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/interfaces/orb_test.py -------------------------------------------------------------------------------- /src/graph_pes/interfaces/quick.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/interfaces/quick.yaml -------------------------------------------------------------------------------- /src/graph_pes/models/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/__init__.py -------------------------------------------------------------------------------- /src/graph_pes/models/addition.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/addition.py -------------------------------------------------------------------------------- /src/graph_pes/models/components/aggregation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/components/aggregation.py -------------------------------------------------------------------------------- /src/graph_pes/models/components/distances.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/components/distances.py -------------------------------------------------------------------------------- /src/graph_pes/models/components/scaling.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/components/scaling.py -------------------------------------------------------------------------------- /src/graph_pes/models/e3nn/_high_order_CG_coeff.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/e3nn/_high_order_CG_coeff.pt -------------------------------------------------------------------------------- /src/graph_pes/models/e3nn/mace.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/e3nn/mace.py -------------------------------------------------------------------------------- /src/graph_pes/models/e3nn/mace_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/e3nn/mace_utils.py -------------------------------------------------------------------------------- /src/graph_pes/models/e3nn/nequip.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/e3nn/nequip.py -------------------------------------------------------------------------------- /src/graph_pes/models/e3nn/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/e3nn/utils.py -------------------------------------------------------------------------------- /src/graph_pes/models/eddp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/eddp.py -------------------------------------------------------------------------------- /src/graph_pes/models/offsets.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/offsets.py -------------------------------------------------------------------------------- /src/graph_pes/models/orb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/orb.py -------------------------------------------------------------------------------- /src/graph_pes/models/painn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/painn.py -------------------------------------------------------------------------------- /src/graph_pes/models/pairwise.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/pairwise.py -------------------------------------------------------------------------------- /src/graph_pes/models/schnet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/schnet.py -------------------------------------------------------------------------------- /src/graph_pes/models/scripted.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/scripted.py -------------------------------------------------------------------------------- /src/graph_pes/models/stillinger_weber.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/stillinger_weber.py -------------------------------------------------------------------------------- /src/graph_pes/models/tensornet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/tensornet.py -------------------------------------------------------------------------------- /src/graph_pes/models/unit_converter.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/models/unit_converter.py -------------------------------------------------------------------------------- /src/graph_pes/pair_style/pair_graph_pes.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/pair_style/pair_graph_pes.cpp -------------------------------------------------------------------------------- /src/graph_pes/pair_style/pair_graph_pes.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/pair_style/pair_graph_pes.h -------------------------------------------------------------------------------- /src/graph_pes/scripts/id.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/scripts/id.py -------------------------------------------------------------------------------- /src/graph_pes/scripts/resume.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/scripts/resume.py -------------------------------------------------------------------------------- /src/graph_pes/scripts/test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/scripts/test.py -------------------------------------------------------------------------------- /src/graph_pes/scripts/train.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/scripts/train.py -------------------------------------------------------------------------------- /src/graph_pes/scripts/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/scripts/utils.py -------------------------------------------------------------------------------- /src/graph_pes/training/callbacks.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/training/callbacks.py -------------------------------------------------------------------------------- /src/graph_pes/training/loss.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/training/loss.py -------------------------------------------------------------------------------- /src/graph_pes/training/opt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/training/opt.py -------------------------------------------------------------------------------- /src/graph_pes/training/tasks.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/training/tasks.py -------------------------------------------------------------------------------- /src/graph_pes/training/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/training/utils.py -------------------------------------------------------------------------------- /src/graph_pes/utils/analysis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/utils/analysis.py -------------------------------------------------------------------------------- /src/graph_pes/utils/calculator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/utils/calculator.py -------------------------------------------------------------------------------- /src/graph_pes/utils/distributed.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/utils/distributed.py -------------------------------------------------------------------------------- /src/graph_pes/utils/lammps.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/utils/lammps.py -------------------------------------------------------------------------------- /src/graph_pes/utils/logger.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/utils/logger.py -------------------------------------------------------------------------------- /src/graph_pes/utils/misc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/utils/misc.py -------------------------------------------------------------------------------- /src/graph_pes/utils/nn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/utils/nn.py -------------------------------------------------------------------------------- /src/graph_pes/utils/sampling.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/utils/sampling.py -------------------------------------------------------------------------------- /src/graph_pes/utils/shift_and_scale.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/utils/shift_and_scale.py -------------------------------------------------------------------------------- /src/graph_pes/utils/threebody.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/src/graph_pes/utils/threebody.py -------------------------------------------------------------------------------- /tests/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tests/config/test_config.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/config/test_config.py -------------------------------------------------------------------------------- /tests/conftest.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tests/data/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tests/data/schnetpack_data.db: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/data/schnetpack_data.db -------------------------------------------------------------------------------- /tests/data/test_ase_datasets.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/data/test_ase_datasets.py -------------------------------------------------------------------------------- /tests/data/test_db.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/data/test_db.py -------------------------------------------------------------------------------- /tests/graphs/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tests/graphs/test_atomic_graph.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/graphs/test_atomic_graph.py -------------------------------------------------------------------------------- /tests/graphs/test_batching.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/graphs/test_batching.py -------------------------------------------------------------------------------- /tests/graphs/test_conversions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/graphs/test_conversions.py -------------------------------------------------------------------------------- /tests/graphs/test_threebody.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/graphs/test_threebody.py -------------------------------------------------------------------------------- /tests/helpers/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/helpers/__init__.py -------------------------------------------------------------------------------- /tests/helpers/test.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/helpers/test.xyz -------------------------------------------------------------------------------- /tests/models/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tests/models/components/test_aggregation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/components/test_aggregation.py -------------------------------------------------------------------------------- /tests/models/components/test_distances.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/components/test_distances.py -------------------------------------------------------------------------------- /tests/models/test_correctness.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_correctness.py -------------------------------------------------------------------------------- /tests/models/test_cutoffs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_cutoffs.py -------------------------------------------------------------------------------- /tests/models/test_direct_prediction.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_direct_prediction.py -------------------------------------------------------------------------------- /tests/models/test_equivariance.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_equivariance.py -------------------------------------------------------------------------------- /tests/models/test_freezing.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_freezing.py -------------------------------------------------------------------------------- /tests/models/test_models.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_models.py -------------------------------------------------------------------------------- /tests/models/test_offsets.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_offsets.py -------------------------------------------------------------------------------- /tests/models/test_parameter_counting.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_parameter_counting.py -------------------------------------------------------------------------------- /tests/models/test_predictions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_predictions.py -------------------------------------------------------------------------------- /tests/models/test_scripting.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_scripting.py -------------------------------------------------------------------------------- /tests/models/test_state_dict.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/models/test_state_dict.py -------------------------------------------------------------------------------- /tests/training/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tests/training/test_callbacks.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/training/test_callbacks.py -------------------------------------------------------------------------------- /tests/training/test_config.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/training/test_config.py -------------------------------------------------------------------------------- /tests/training/test_integration.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/training/test_integration.py -------------------------------------------------------------------------------- /tests/training/test_loss.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/training/test_loss.py -------------------------------------------------------------------------------- /tests/training/test_opt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/training/test_opt.py -------------------------------------------------------------------------------- /tests/training/test_pre_fit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/training/test_pre_fit.py -------------------------------------------------------------------------------- /tests/training/test_train_script.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/training/test_train_script.py -------------------------------------------------------------------------------- /tests/utils/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tests/utils/test_analysis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/utils/test_analysis.py -------------------------------------------------------------------------------- /tests/utils/test_auto_offset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/utils/test_auto_offset.py -------------------------------------------------------------------------------- /tests/utils/test_calculator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/utils/test_calculator.py -------------------------------------------------------------------------------- /tests/utils/test_deploy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/utils/test_deploy.py -------------------------------------------------------------------------------- /tests/utils/test_dtypes.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/utils/test_dtypes.py -------------------------------------------------------------------------------- /tests/utils/test_lammps.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/utils/test_lammps.py -------------------------------------------------------------------------------- /tests/utils/test_misc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/utils/test_misc.py -------------------------------------------------------------------------------- /tests/utils/test_multi_sequence.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/utils/test_multi_sequence.py -------------------------------------------------------------------------------- /tests/utils/test_nn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/utils/test_nn.py -------------------------------------------------------------------------------- /tests/utils/test_sampling.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/tests/utils/test_sampling.py -------------------------------------------------------------------------------- /uv.lock: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jla-gardner/graph-pes/HEAD/uv.lock --------------------------------------------------------------------------------