├── .clang-format ├── .github ├── dependabot.yml └── workflows │ ├── mirror-gitlab.yaml │ ├── release.yaml │ └── test.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yml ├── CMakeLists.txt ├── LICENSE ├── README.md ├── deepmd_gnn ├── __init__.py ├── __main__.py ├── argcheck.py ├── env.py ├── mace.py ├── nequip.py ├── op.py └── py.typed ├── docs ├── Makefile ├── conf.py ├── index.rst └── parameters.rst ├── examples ├── .gitignore ├── dprc │ ├── data │ │ ├── nopbc │ │ ├── set.000 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ └── force.npy │ │ ├── type.raw │ │ └── type_map.raw │ ├── mace │ │ └── input.json │ └── nequip │ │ └── input.json └── water │ ├── data │ ├── data_0 │ │ ├── set.000 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ └── force.npy │ │ ├── type.raw │ │ └── type_map.raw │ ├── data_1 │ │ ├── set.000 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ └── force.npy │ │ ├── set.001 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ └── force.npy │ │ ├── type.raw │ │ └── type_map.raw │ ├── data_2 │ │ ├── set.000 │ │ │ ├── box.npy │ │ │ ├── coord.npy │ │ │ ├── energy.npy │ │ │ └── force.npy │ │ ├── type.raw │ │ └── type_map.raw │ └── data_3 │ │ ├── set.000 │ │ ├── box.npy │ │ ├── coord.npy │ │ ├── energy.npy │ │ └── force.npy │ │ ├── type.raw │ │ └── type_map.raw │ ├── mace │ └── input.json │ └── nequip │ └── input.json ├── noxfile.py ├── op ├── CMakeLists.txt └── edge_index.cc ├── pyproject.toml ├── renovate.json └── tests ├── __init__.py ├── data ├── set.000 │ ├── box.npy │ ├── coord.npy │ ├── energy.npy │ └── force.npy ├── type.raw └── type_map.raw ├── mace.json ├── nequip.json ├── test_examples.py ├── test_model.py ├── test_op.py ├── test_training.py └── test_version.py /.clang-format: -------------------------------------------------------------------------------- 1 | --- 2 | BasedOnStyle: Google 3 | BinPackParameters: false 4 | InsertBraces: true 5 | 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