LICENSE
MANIFEST.in
README.rst
pyproject.toml
src/metatrain/__init__.py
src/metatrain/__main__.py
src/metatrain/_version.py
src/metatrain.egg-info/PKG-INFO
src/metatrain.egg-info/SOURCES.txt
src/metatrain.egg-info/dependency_links.txt
src/metatrain.egg-info/entry_points.txt
src/metatrain.egg-info/requires.txt
src/metatrain.egg-info/top_level.txt
src/metatrain/cli/__init__.py
src/metatrain/cli/eval.py
src/metatrain/cli/export.py
src/metatrain/cli/formatter.py
src/metatrain/cli/train.py
src/metatrain/experimental/__init__.py
src/metatrain/experimental/nanopet/__init__.py
src/metatrain/experimental/nanopet/default-hypers.yaml
src/metatrain/experimental/nanopet/model.py
src/metatrain/experimental/nanopet/schema-hypers.json
src/metatrain/experimental/nanopet/trainer.py
src/metatrain/experimental/nanopet/modules/__init__.py
src/metatrain/experimental/nanopet/modules/attention.py
src/metatrain/experimental/nanopet/modules/encoder.py
src/metatrain/experimental/nanopet/modules/feedforward.py
src/metatrain/experimental/nanopet/modules/nef.py
src/metatrain/experimental/nanopet/modules/radial_mask.py
src/metatrain/experimental/nanopet/modules/structures.py
src/metatrain/experimental/nanopet/modules/transformer.py
src/metatrain/experimental/nanopet/tests/__init__.py
src/metatrain/experimental/nanopet/tests/test_continue.py
src/metatrain/experimental/nanopet/tests/test_exported.py
src/metatrain/experimental/nanopet/tests/test_functionality.py
src/metatrain/experimental/nanopet/tests/test_regression.py
src/metatrain/experimental/nanopet/tests/test_torchscript.py
src/metatrain/experimental/nativepet/__init__.py
src/metatrain/experimental/nativepet/default-hypers.yaml
src/metatrain/experimental/nativepet/model.py
src/metatrain/experimental/nativepet/schema-hypers.json
src/metatrain/experimental/nativepet/trainer.py
src/metatrain/experimental/nativepet/modules/compatibility.py
src/metatrain/experimental/nativepet/modules/finetuning.py
src/metatrain/experimental/nativepet/modules/nef.py
src/metatrain/experimental/nativepet/modules/structures.py
src/metatrain/experimental/nativepet/modules/transformer.py
src/metatrain/experimental/nativepet/modules/utilities.py
src/metatrain/experimental/nativepet/tests/__init__.py
src/metatrain/experimental/nativepet/tests/test_autograd.py
src/metatrain/experimental/nativepet/tests/test_continue.py
src/metatrain/experimental/nativepet/tests/test_exported.py
src/metatrain/experimental/nativepet/tests/test_finetuning.py
src/metatrain/experimental/nativepet/tests/test_functionality.py
src/metatrain/experimental/nativepet/tests/test_long_range.py
src/metatrain/experimental/nativepet/tests/test_pet_compatibility.py
src/metatrain/experimental/nativepet/tests/test_regression.py
src/metatrain/experimental/nativepet/tests/test_torchscript.py
src/metatrain/gap/__init__.py
src/metatrain/gap/default-hypers.yaml
src/metatrain/gap/model.py
src/metatrain/gap/schema-hypers.json
src/metatrain/gap/trainer.py
src/metatrain/gap/tests/__init__.py
src/metatrain/gap/tests/ethanol_reduced_100.xyz
src/metatrain/gap/tests/options-gap.yaml
src/metatrain/gap/tests/test_errors.py
src/metatrain/gap/tests/test_exported.py
src/metatrain/gap/tests/test_regression.py
src/metatrain/gap/tests/test_torchscript.py
src/metatrain/pet/__init__.py
src/metatrain/pet/default-hypers.yaml
src/metatrain/pet/model.py
src/metatrain/pet/schema-hypers.json
src/metatrain/pet/trainer.py
src/metatrain/pet/modules/__init__.py
src/metatrain/pet/modules/analysis.py
src/metatrain/pet/modules/data_preparation.py
src/metatrain/pet/modules/hypers.py
src/metatrain/pet/modules/long_range.py
src/metatrain/pet/modules/molecule.py
src/metatrain/pet/modules/pet.py
src/metatrain/pet/modules/transformer.py
src/metatrain/pet/modules/utilities.py
src/metatrain/pet/tests/__init__.py
src/metatrain/pet/tests/test_exported.py
src/metatrain/pet/tests/test_functionality.py
src/metatrain/pet/tests/test_pet_compatibility.py
src/metatrain/pet/tests/test_torchscript.py
src/metatrain/pet/utils/__init__.py
src/metatrain/pet/utils/dataset_to_ase.py
src/metatrain/pet/utils/fine_tuning.py
src/metatrain/pet/utils/load_raw_pet_model.py
src/metatrain/pet/utils/systems_to_batch_dict.py
src/metatrain/pet/utils/update_hypers.py
src/metatrain/pet/utils/update_state_dict.py
src/metatrain/share/metatrain-completion.bash
src/metatrain/share/schema-base.json
src/metatrain/share/schema-dataset.json
src/metatrain/soap_bpnn/__init__.py
src/metatrain/soap_bpnn/default-hypers.yaml
src/metatrain/soap_bpnn/model.py
src/metatrain/soap_bpnn/schema-hypers.json
src/metatrain/soap_bpnn/spherical.py
src/metatrain/soap_bpnn/trainer.py
src/metatrain/soap_bpnn/tests/__init__.py
src/metatrain/soap_bpnn/tests/test_continue.py
src/metatrain/soap_bpnn/tests/test_equivariance.py
src/metatrain/soap_bpnn/tests/test_exported.py
src/metatrain/soap_bpnn/tests/test_functionality.py
src/metatrain/soap_bpnn/tests/test_regression.py
src/metatrain/soap_bpnn/tests/test_torchscript.py
src/metatrain/utils/__init__.py
src/metatrain/utils/architectures.py
src/metatrain/utils/augmentation.py
src/metatrain/utils/devices.py
src/metatrain/utils/dtype.py
src/metatrain/utils/errors.py
src/metatrain/utils/evaluate_model.py
src/metatrain/utils/external_naming.py
src/metatrain/utils/io.py
src/metatrain/utils/jsonschema.py
src/metatrain/utils/llpr.py
src/metatrain/utils/logging.py
src/metatrain/utils/long_range.py
src/metatrain/utils/loss.py
src/metatrain/utils/metadata.py
src/metatrain/utils/metrics.py
src/metatrain/utils/neighbor_lists.py
src/metatrain/utils/omegaconf.py
src/metatrain/utils/output_gradient.py
src/metatrain/utils/per_atom.py
src/metatrain/utils/scaler.py
src/metatrain/utils/sum_over_atoms.py
src/metatrain/utils/transfer.py
src/metatrain/utils/units.py
src/metatrain/utils/additive/__init__.py
src/metatrain/utils/additive/composition.py
src/metatrain/utils/additive/remove.py
src/metatrain/utils/additive/zbl.py
src/metatrain/utils/data/__init__.py
src/metatrain/utils/data/combine_dataloaders.py
src/metatrain/utils/data/dataset.py
src/metatrain/utils/data/get_dataset.py
src/metatrain/utils/data/system_to_ase.py
src/metatrain/utils/data/target_info.py
src/metatrain/utils/data/readers/__init__.py
src/metatrain/utils/data/readers/ase.py
src/metatrain/utils/data/readers/metatensor.py
src/metatrain/utils/data/readers/readers.py
src/metatrain/utils/data/writers/__init__.py
src/metatrain/utils/data/writers/metatensor.py
src/metatrain/utils/data/writers/xyz.py
src/metatrain/utils/distributed/distributed_data_parallel.py
src/metatrain/utils/distributed/logging.py
src/metatrain/utils/distributed/slurm.py
src/metatrain/utils/testing/__init__.py
src/metatrain/utils/testing/equivariance.py