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PolyatomicComplexes
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polyatomic_complexes\experiments\gaussian_process.py
11 3 1
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polyatomic_complexes\src\complexes\polyatomic_complex.py
23 4 3
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.github\workflows\documentation.yml
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polyatomic_complexes\src\complexes\polyatomic_geometry.py
11 2 1
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polyatomic_complexes\experiments\load_process_data.py
26 2 1
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polyatomic_complexes\src\experiment\__init__.py
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polyatomic_complexes\src\complexes\quantum_theor_complex.py
82 3 1
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polyatomic_complexes\experiments\run_experiment.py
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polyatomic_complexes\src\experiment\process_freesolv.py
8 1 -
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mkdocs.yml
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polyatomic_complexes\src\experiment\process_materials_project.py
7 1 -
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polyatomic_complexes\src\complexes\__init__.py
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polyatomic_complexes\src\experiment\process_photoswitches.py
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.github\workflows\build_mat.yml
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polyatomic_complexes\tests\test_kchains.py
19 16 1
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polyatomic_complexes\experiments\__init__.py
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.github\workflows\build_graph.yml
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.github\workflows\joss-compile.yml
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polyatomic_complexes\experiments\metrics.py
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polyatomic_complexes\src\complexes\space_utils.py
39 4 2