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PolyatomicComplexes
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Complexity
Churn
Issues
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.github\ISSUE_TEMPLATE\reviewer_feedback.yml
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polyatomic_complexes\experiments\kernels.py
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polyatomic_complexes\src\experiment\process_photoswitches.py
8 1 -
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polyatomic_complexes\tests\test_polyatoms.py
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polyatomic_complexes\tests\test_small_quantum.py
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polyatomic_complexes\src\experiment\__init__.py
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.github\workflows\joss-compile.yml
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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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polyatomic_complexes\src\complexes\__init__.py
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setup.py
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polyatomic_complexes\experiments\__init__.py
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polyatomic_complexes\experiments\metrics.py
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polyatomic_complexes\tests\test_kchains.py
19 16 1
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polyatomic_complexes\src\complexes\build_atom_lookup.py
2 3 1
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polyatomic_complexes\experiments\gaussian_process.py
11 3 1
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polyatomic_complexes\src\complexes\general_utils.py
29 4 1
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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\complexes\quantum_complex.py
43 3 1