LICENSE
MANIFEST.in
README.md
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/deprecated/__init__.py
src/metatrain/experimental/__init__.py
src/metatrain/experimental/classifier/__init__.py
src/metatrain/experimental/classifier/documentation.py
src/metatrain/experimental/classifier/model.py
src/metatrain/experimental/classifier/trainer.py
src/metatrain/experimental/classifier/tests/__init__.py
src/metatrain/experimental/classifier/tests/options-classifier.yaml
src/metatrain/experimental/classifier/tests/options-pet.yaml
src/metatrain/experimental/classifier/tests/qm9_reduced_100.xyz
src/metatrain/experimental/classifier/tests/test_classifier.py
src/metatrain/experimental/classifier/tests/checkpoints/model-v1_trainer-v1.ckpt.gz
src/metatrain/experimental/classifier/tests/checkpoints/readme.txt
src/metatrain/experimental/flashmd/__init__.py
src/metatrain/experimental/flashmd/checkpoints.py
src/metatrain/experimental/flashmd/documentation.py
src/metatrain/experimental/flashmd/model.py
src/metatrain/experimental/flashmd/trainer.py
src/metatrain/experimental/flashmd/modules/additive.py
src/metatrain/experimental/flashmd/modules/encoder.py
src/metatrain/experimental/flashmd/modules/structures.py
src/metatrain/experimental/flashmd/tests/__init__.py
src/metatrain/experimental/flashmd/tests/test_basic.py
src/metatrain/experimental/flashmd/tests/test_functionality.py
src/metatrain/experimental/flashmd/tests/test_torchscript.py
src/metatrain/experimental/flashmd/tests/checkpoints/model-v1_trainer-v1.ckpt.gz
src/metatrain/experimental/flashmd/tests/checkpoints/model-v1_trainer-v2.ckpt.gz
src/metatrain/experimental/flashmd/tests/checkpoints/model-v2_trainer-v2.ckpt.gz
src/metatrain/experimental/flashmd/tests/checkpoints/model-v2_trainer-v3.ckpt.gz
src/metatrain/experimental/flashmd/tests/checkpoints/model-v2_trainer-v4.ckpt.gz
src/metatrain/experimental/flashmd/tests/checkpoints/model-v3_trainer-v3.ckpt.gz
src/metatrain/experimental/flashmd/tests/checkpoints/model-v3_trainer-v4.ckpt.gz
src/metatrain/experimental/flashmd/tests/checkpoints/model-v3_trainer-v5.ckpt.gz
src/metatrain/experimental/flashmd/tests/data/flashmd.xyz
src/metatrain/experimental/mace/.gitignore
src/metatrain/experimental/mace/__init__.py
src/metatrain/experimental/mace/checkpoints.py
src/metatrain/experimental/mace/documentation.py
src/metatrain/experimental/mace/model.py
src/metatrain/experimental/mace/trainer.py
src/metatrain/experimental/mace/_dev/README.md
src/metatrain/experimental/mace/_dev/_gen_documentation.py
src/metatrain/experimental/mace/_dev/documentation.py_template
src/metatrain/experimental/mace/modules/__init__.py
src/metatrain/experimental/mace/modules/finetuning.py
src/metatrain/experimental/mace/modules/heads.py
src/metatrain/experimental/mace/modules/scale_shift.py
src/metatrain/experimental/mace/tests/__init__.py
src/metatrain/experimental/mace/tests/test_basic.py
src/metatrain/experimental/mace/tests/test_foundation.py
src/metatrain/experimental/mace/tests/checkpoints/model-v1_trainer-v1.ckpt.gz
src/metatrain/experimental/mace/tests/checkpoints/model-v2_trainer-v1.ckpt.gz
src/metatrain/experimental/mace/tests/checkpoints/model-v2_trainer-v2.ckpt.gz
src/metatrain/experimental/mace/utils/__init__.py
src/metatrain/experimental/mace/utils/_load_model_file.py
src/metatrain/experimental/mace/utils/mts.py
src/metatrain/experimental/mace/utils/structures.py
src/metatrain/gap/__init__.py
src/metatrain/gap/documentation.py
src/metatrain/gap/model.py
src/metatrain/gap/trainer.py
src/metatrain/gap/tests/__init__.py
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/llpr/__init__.py
src/metatrain/llpr/calibration.py
src/metatrain/llpr/checkpoints.py
src/metatrain/llpr/documentation.py
src/metatrain/llpr/model.py
src/metatrain/llpr/trainer.py
src/metatrain/llpr/tests/__init__.py
src/metatrain/llpr/tests/options-llpr-ensemble-training-with-backbone.yaml
src/metatrain/llpr/tests/options-llpr-ensemble-training.yaml
src/metatrain/llpr/tests/options-llpr.yaml
src/metatrain/llpr/tests/options-pet-debug.yaml
src/metatrain/llpr/tests/options-pet-ft.yaml
src/metatrain/llpr/tests/options-pet.yaml
src/metatrain/llpr/tests/qm9_reduced_100.xyz
src/metatrain/llpr/tests/test_basic.py
src/metatrain/llpr/tests/test_llpr.py
src/metatrain/llpr/tests/checkpoints/model-v2_trainer-v1.ckpt.gz
src/metatrain/llpr/tests/checkpoints/model-v3_trainer-v1.ckpt.gz
src/metatrain/llpr/tests/checkpoints/model-v3_trainer-v2.ckpt.gz
src/metatrain/llpr/tests/checkpoints/model-v3_trainer-v3.ckpt.gz
src/metatrain/llpr/tests/checkpoints/model-v3_trainer-v4.ckpt.gz
src/metatrain/llpr/tests/checkpoints/model-v3_trainer-v5.ckpt.gz
src/metatrain/llpr/tests/checkpoints/model-v4_trainer-v5.ckpt.gz
src/metatrain/llpr/tests/checkpoints/readme.txt
src/metatrain/pet/__init__.py
src/metatrain/pet/checkpoints.py
src/metatrain/pet/documentation.py
src/metatrain/pet/model.py
src/metatrain/pet/trainer.py
src/metatrain/pet/modules/adaptive_cutoff.py
src/metatrain/pet/modules/finetuning.py
src/metatrain/pet/modules/nef.py
src/metatrain/pet/modules/structures.py
src/metatrain/pet/modules/transformer.py
src/metatrain/pet/modules/utilities.py
src/metatrain/pet/tests/__init__.py
src/metatrain/pet/tests/test_adaptive_cutoff.py
src/metatrain/pet/tests/test_basic.py
src/metatrain/pet/tests/test_finetuning.py
src/metatrain/pet/tests/test_functionality.py
src/metatrain/pet/tests/test_long_range.py
src/metatrain/pet/tests/test_pet_mad.py
src/metatrain/pet/tests/test_regression.py
src/metatrain/pet/tests/checkpoints/model-v10_trainer-v11.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v10_trainer-v12.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v11_trainer-v11.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v11_trainer-v12.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v1_trainer-v1.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v2_trainer-v1.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v3_trainer-v1.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v3_trainer-v2.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v4_trainer-v2.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v4_trainer-v3.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v4_trainer-v4.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v5_trainer-v3.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v6_trainer-v3.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v6_trainer-v4.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v6_trainer-v5.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v6_trainer-v6.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v7_trainer-v5.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v7_trainer-v6.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v7_trainer-v7.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v8_trainer-v10.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v8_trainer-v7.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v8_trainer-v8.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v8_trainer-v9.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v9_trainer-v10.ckpt.gz
src/metatrain/pet/tests/checkpoints/model-v9_trainer-v11.ckpt.gz
src/metatrain/share/base_hypers.py
src/metatrain/share/metatrain-completion.bash
src/metatrain/soap_bpnn/__init__.py
src/metatrain/soap_bpnn/checkpoints.py
src/metatrain/soap_bpnn/documentation.py
src/metatrain/soap_bpnn/model.py
src/metatrain/soap_bpnn/trainer.py
src/metatrain/soap_bpnn/modules/__init__.py
src/metatrain/soap_bpnn/modules/power_spectrum.py
src/metatrain/soap_bpnn/modules/tensor_basis.py
src/metatrain/soap_bpnn/tests/__init__.py
src/metatrain/soap_bpnn/tests/test_basic.py
src/metatrain/soap_bpnn/tests/test_functionality.py
src/metatrain/soap_bpnn/tests/test_regression.py
src/metatrain/soap_bpnn/tests/checkpoints/model-v1_trainer-v1.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v2_trainer-v1.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v2_trainer-v2.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v3_trainer-v2.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v3_trainer-v3.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v3_trainer-v4.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v4_trainer-v3.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v4_trainer-v4.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v4_trainer-v5.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v4_trainer-v6.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v4_trainer-v7.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v4_trainer-v8.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v5_trainer-v8.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v6_trainer-v8.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v7_trainer-v10.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v7_trainer-v8.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v7_trainer-v9.ckpt.gz
src/metatrain/soap_bpnn/tests/checkpoints/model-v8_trainer-v10.ckpt.gz
src/metatrain/utils/__init__.py
src/metatrain/utils/abc.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/hypers.py
src/metatrain/utils/io.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/pydantic.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/_base_composition.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/ase.py
src/metatrain/utils/data/writers/diskdataset.py
src/metatrain/utils/data/writers/metatensor.py
src/metatrain/utils/data/writers/writers.py
src/metatrain/utils/distributed/batch_utils.py
src/metatrain/utils/distributed/distributed_data_parallel.py
src/metatrain/utils/distributed/logging.py
src/metatrain/utils/distributed/slurm.py
src/metatrain/utils/scaler/__init__.py
src/metatrain/utils/scaler/_base_scaler.py
src/metatrain/utils/scaler/remove.py
src/metatrain/utils/scaler/scaler.py
src/metatrain/utils/testing/__init__.py
src/metatrain/utils/testing/_utils.py
src/metatrain/utils/testing/architectures.py
src/metatrain/utils/testing/autograd.py
src/metatrain/utils/testing/checkpoints.py
src/metatrain/utils/testing/equivariance.py
src/metatrain/utils/testing/exported.py
src/metatrain/utils/testing/input.py
src/metatrain/utils/testing/mtt_plugin.py
src/metatrain/utils/testing/output.py
src/metatrain/utils/testing/torchscript.py
src/metatrain/utils/testing/training.py