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PolyatomicComplexes
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A
polyatomic_complexes\src\complexes\atomic_complex.py
43 3 1
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polyatomic_complexes\src\complexes\build_atom_lookup.py
5 3 1
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polyatomic_complexes\src\complexes\building_blocks.py
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.github\workflows\documentation.yml
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polyatomic_complexes\experiments\jdft2d_matbench_experiment.py
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polyatomic_complexes\src\complexes\core_utils.py
59 1 -
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polyatomic_complexes\src\complexes\polyatomic_geometry.py
14 1 1
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polyatomic_complexes\src\complexes\force_complex.py
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polyatomic_complexes\src\complexes\quantum_theor_complex.py
127 3 1
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polyatomic_complexes\__init__.py
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polyatomic_complexes\src\experiment\__init__.py
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polyatomic_complexes\experiments\metrics.py
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polyatomic_complexes\src\experiment\process_freesolv.py
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.github\workflows\build_mat.yml
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polyatomic_complexes\experiments\kernels.py
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polyatomic_complexes\src\complexes\general_utils.py
44 3 1
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polyatomic_complexes\experiments\photoswitches_experiment.py
26 3 1
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.github\dependabot.yml
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.github\workflows\build_graph.yml
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mkdocs.yml
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