├── .github └── workflows │ ├── docs_to_pages.yaml │ └── pypi.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── CMakeLists.txt ├── LICENSE ├── README.md ├── docs ├── Makefile ├── _static │ ├── css │ │ └── custom_styles.css │ └── images │ │ ├── Graph2Mat.svg │ │ ├── graph2mat_overview.svg │ │ └── water_equivariant_matrix.png ├── _templates │ └── autosummary │ │ ├── custom-class-template.rst │ │ └── custom-module-template.rst ├── api │ ├── description.rst │ └── full_api.rst ├── conf.py ├── index.rst ├── server.rst └── tutorials │ ├── cli │ ├── index.rst │ └── siesta_MDaccel.rst │ └── python_api │ ├── Batching.ipynb │ ├── Computing a matrix.ipynb │ ├── Fitting matrices.ipynb │ ├── MACE+Graph2mat.ipynb │ └── index.rst ├── pyproject.toml └── src ├── CMakeLists.txt └── graph2mat ├── CMakeLists.txt ├── __init__.py ├── __version__.py ├── bindings ├── __init__.py ├── e3nn │ ├── __init__.py │ ├── _stored_rtps │ │ ├── __init__.py │ │ ├── _gen_rtps.py │ │ └── _stored_rtps.py │ ├── irreps_tools.py │ ├── modules │ │ ├── __init__.py │ │ ├── _utils.py │ │ ├── edge_operations.py │ │ ├── graph2mat.py │ │ ├── matrixblock.py │ │ ├── node_operations.py │ │ ├── preprocessing.py │ │ └── tests │ │ │ └── test_e3nngraph2mat.py │ └── tests │ │ └── test_rtps.py └── torch │ ├── __init__.py │ ├── conftest.py │ ├── data │ ├── __init__.py │ ├── data.py │ ├── dataset.py │ ├── formats.py │ └── tests │ │ └── test_data.py │ ├── load.py │ ├── modules │ ├── __init__.py │ ├── graph2mat.py │ ├── matrixblock.py │ └── tests │ │ └── test_basis_matrix.py │ └── tests │ └── test_orbital_matrix.py ├── conftest.py ├── core ├── CMakeLists.txt ├── __init__.py ├── _docstrings.py ├── data │ ├── CMakeLists.txt │ ├── __init__.py │ ├── _sparse.py │ ├── basis.py │ ├── configuration.py │ ├── formats.py │ ├── matrices │ │ ├── __init__.py │ │ ├── basis_matrix.py │ │ └── physics │ │ │ ├── __init__.py │ │ │ ├── density_matrix.py │ │ │ └── orbital_matrix.py │ ├── metrics.py │ ├── neighborhood.py │ ├── node_feats.py │ ├── processing.py │ ├── sparse.py │ ├── table.py │ └── tests │ │ ├── test_basis.py │ │ ├── test_configuration.py │ │ ├── test_metrics.py │ │ ├── test_processing.py │ │ ├── test_sparse.py │ │ └── test_table.py └── modules │ ├── CMakeLists.txt │ ├── __init__.py │ ├── _labels_resort.py │ ├── graph2mat.py │ ├── matrixblock.py │ └── tests │ └── test_graph2mat.py ├── models ├── __init__.py └── mace.py └── tools ├── __init__.py ├── cli ├── __init__.py ├── _typer.py ├── cli.py ├── models │ ├── cli.py │ └── mace │ │ └── cli.py ├── request.py ├── serve.py ├── siesta │ ├── main_cli.py │ └── md.py └── utils.py ├── lightning ├── __init__.py ├── _helpers.py ├── callbacks.py ├── cli.py ├── data.py ├── model.py ├── models │ └── mace.py └── tests │ ├── test_lightning.py │ └── test_models.py ├── server ├── __init__.py ├── api_client.py ├── extrapolation.py ├── frontend │ ├── static │ │ ├── javascript │ │ │ └── form.js │ │ └── styles │ │ │ └── styles.css │ └── templates │ │ ├── about.html 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