├── .gitattributes ├── .github ├── ISSUE_TEMPLATE │ ├── Feature_request.md │ ├── bug_report.md │ └── feature_request.md └── workflows │ ├── python-dist.yml │ └── unit-tests.yml ├── .gitignore ├── .idea ├── codeStyles │ ├── Project.xml │ └── codeStyleConfig.xml └── vcs.xml ├── LICENSE.md ├── README.md ├── pyproject.toml ├── requirements.txt ├── scripts ├── make_distribution.bat ├── make_distribution.sh ├── upload_to_pypi.bat ├── upload_to_pypi.sh └── upload_to_test-pypi.sh ├── shelxfile ├── __init__.py ├── atoms │ ├── __init__.py │ ├── atom.py │ ├── atomic_weights │ │ ├── LICENSE │ │ ├── README.md │ │ └── atomicWeightsDecimal.py │ ├── atoms.py │ └── pairs.py ├── cif │ ├── cif_template.tmpl │ └── cif_write.py ├── draw │ ├── __init__.py │ └── draw_molecule.py ├── fit │ ├── LICENSE.txt │ ├── __init__.py │ └── quatfit.py ├── misc │ ├── __init__.py │ ├── dsrmath.py │ ├── elements.py │ └── misc.py ├── refine │ ├── __init__.py │ └── refine.py ├── shelx │ ├── __init__.py │ ├── cards.py │ ├── sdm.py │ ├── shelx.py │ └── symm_cards.py └── version.py └── tests ├── __init__.py ├── resources ├── 014EP-4_a_shelxl.res ├── 2240189-written.res ├── 2240189.hkl ├── 2240189.res ├── 2240189_EXPORTED.res ├── I-43d.cif ├── I-43d.res ├── complete_run │ ├── p21c.res │ └── test-orig.ins ├── include_some.dfx ├── jkd77.res ├── model_finished │ ├── p21c.hkl │ └── p21c.res ├── p-31c.res ├── p21c.hkl ├── p21c.res ├── p21c_a_only_isotropic.res ├── p21c_minimal.res ├── restraint_tests │ ├── class_and_number_on_restr_and_atoms_but_wrong.res │ ├── class_and_numbers.res │ ├── class_but_missing_atoms.res │ ├── no_class_or_number.res │ ├── number_but_missing_atoms.res │ ├── number_on_restr_and_atoms.res │ ├── number_on_restr_and_atoms_but_wrong.res │ ├── only_number_0_on_atoms.res │ └── wildcard_on_atom.res ├── sad-final.res ├── test-sdm1.res ├── test_bedelone.res └── unclosed_resi.res ├── test_atoms.py ├── test_cards.py ├── test_dsrmath.py ├── test_dsrmath_ortho.py ├── test_elements.py ├── 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