LICENSE.md
README.md
pyproject.toml
setup.py
tensorpotential/__init__.py
tensorpotential/constants.py
tensorpotential/export.py
tensorpotential/loss.py
tensorpotential/metadata_utils.py
tensorpotential/metrics.py
tensorpotential/poly.py
tensorpotential/tensorpot.py
tensorpotential/tpmodel.py
tensorpotential/utils.py
tensorpotential.egg-info/PKG-INFO
tensorpotential.egg-info/SOURCES.txt
tensorpotential.egg-info/dependency_links.txt
tensorpotential.egg-info/entry_points.txt
tensorpotential.egg-info/requires.txt
tensorpotential.egg-info/top_level.txt
tensorpotential/calculator/__init__.py
tensorpotential/calculator/asecalculator.py
tensorpotential/calculator/foundation_models.py
tensorpotential/cli/__init__.py
tensorpotential/cli/data.py
tensorpotential/cli/distribute.py
tensorpotential/cli/gracemaker.py
tensorpotential/cli/metrics.py
tensorpotential/cli/prepare.py
tensorpotential/cli/train.py
tensorpotential/cli/train_callbacks.py
tensorpotential/cli/wizard.py
tensorpotential/compat/__init__.py
tensorpotential/compat/pace/__init__.py
tensorpotential/compat/pace/_version.py
tensorpotential/compat/pace/constants.py
tensorpotential/compat/pace/fit.py
tensorpotential/compat/pace/fitmetrics.py
tensorpotential/compat/pace/tensorpot.py
tensorpotential/compat/pace/functions/__init__.py
tensorpotential/compat/pace/functions/radial_functions.py
tensorpotential/compat/pace/functions/spherical_harmonics.py
tensorpotential/compat/pace/potentials/__init__.py
tensorpotential/compat/pace/potentials/ace.py
tensorpotential/compat/pace/utils/__init__.py
tensorpotential/compat/pace/utils/neighborlist.py
tensorpotential/compat/pace/utils/symbols.py
tensorpotential/compat/pace/utils/tensorcalc.py
tensorpotential/compat/pace/utils/utilities.py
tensorpotential/data/__init__.py
tensorpotential/data/databuilder.py
tensorpotential/data/dataset_plotter.py
tensorpotential/data/dense_nbr.py
tensorpotential/data/process_df.py
tensorpotential/data/shards.py
tensorpotential/data/streaming.py
tensorpotential/data/symbols.py
tensorpotential/data/tpatoms.py
tensorpotential/data/weighting.py
tensorpotential/extra/__init__.py
tensorpotential/extra/extra_data_builders.py
tensorpotential/extra/extra_losses.py
tensorpotential/extra/model_computes.py
tensorpotential/extra/presets.py
tensorpotential/extra/gen_tensor/__init__.py
tensorpotential/extra/gen_tensor/constants.py
tensorpotential/extra/gen_tensor/databuilder.py
tensorpotential/extra/gen_tensor/ewald.py
tensorpotential/extra/gen_tensor/loss.py
tensorpotential/extra/gen_tensor/metrics.py
tensorpotential/extra/gen_tensor/model.py
tensorpotential/extra/gen_tensor/wizard.py
tensorpotential/functions/__init__.py
tensorpotential/functions/couplings.py
tensorpotential/functions/lora.py
tensorpotential/functions/nn.py
tensorpotential/functions/radial.py
tensorpotential/functions/spherical_harmonics.py
tensorpotential/instructions/__init__.py
tensorpotential/instructions/base.py
tensorpotential/instructions/compute.py
tensorpotential/instructions/instruction_graph_utils.py
tensorpotential/instructions/output.py
tensorpotential/potentials/__init__.py
tensorpotential/potentials/presets.py
tensorpotential/potentials/registry.py
tensorpotential/resources/__init__.py
tensorpotential/resources/input_template.yaml
tensorpotential/scripts/__init__.py
tensorpotential/scripts/_kokkos_export.py
tensorpotential/scripts/df2extxyz.py
tensorpotential/scripts/extxyz2df.py
tensorpotential/scripts/grace_collect.py
tensorpotential/scripts/grace_dashboard.py
tensorpotential/scripts/grace_models.py
tensorpotential/scripts/grace_predict.py
tensorpotential/scripts/grace_preprocess.py
tensorpotential/scripts/grace_uq.py
tensorpotential/scripts/grace_utils.py
tensorpotential/scripts/gracemaker.py
tensorpotential/uq/__init__.py
tensorpotential/uq/artifact_builder.py
tensorpotential/uq/compute.py
tensorpotential/uq/constants.py
tensorpotential/uq/factories.py
tensorpotential/uq/feature_extraction.py
tensorpotential/uq/gmmuq.py
tensorpotential/uq/instructions.py
tensorpotential/uq/cli/__init__.py
tensorpotential/uq/cli/_common.py
tensorpotential/uq/cli/diagnostics.py
tensorpotential/uq/cli/info.py
tensorpotential/uq/cli/predict.py
tensorpotential/uq/cli/select.py
tensorpotential/uq/cli/strategies.py
tensorpotential/uq/cli/build/__init__.py
tensorpotential/uq/cli/build/__main__.py
tensorpotential/uq/cli/build/cli_args.py
tensorpotential/uq/cli/build/clusters.py
tensorpotential/uq/cli/build/data_resolve.py
tensorpotential/uq/cli/build/master.py
tensorpotential/uq/cli/build/paths.py
tensorpotential/uq/cli/build/streaming.py
tensorpotential/uq/cli/build/thresholds.py
tensorpotential/uq/cli/build/workers.py
tests/test_add_loaded_model_param.py
tests/test_bucketing_heuristic.py
tests/test_calculator.py
tests/test_coupling_parity_bug.py
tests/test_databuilder.py
tests/test_dataset_plotter.py
tests/test_dense_nbr.py
tests/test_detect_multigpu_intent.py
tests/test_distrib.py
tests/test_export.py
tests/test_fm_shift_auto.py
tests/test_foundation_model_regression.py
tests/test_gen_tensor.py
tests/test_gen_tensor_integration.py
tests/test_gen_tensor_wizard.py
tests/test_grace_utils_export.py
tests/test_graph_split.py
tests/test_instruction_graph_utils.py
tests/test_instructions.py
tests/test_integration_test.py
tests/test_intra_epoch_checkpoint.py
tests/test_is_chief.py
tests/test_linear_matmul_parity.py
tests/test_loss_piecewise_linear.py
tests/test_maxiter_auto.py
tests/test_presets.py
tests/test_process_df.py
tests/test_spbf.py
tests/test_spbf_layout_opt.py
tests/test_streaming_pipeline.py
tests/test_structured_grid.py
tests/test_tp_model.py
tests/test_uq_builder.py
tests/test_uq_cli.py
tests/test_uq_common.py
tests/test_uq_diagnostics.py
tests/test_uq_features.py
tests/test_uq_gmm.py
tests/test_uq_integration.py
tests/test_uq_thresholds.py
tests/test_wizard.py