├── .coveragerc ├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ ├── feature_request.md │ └── improvement.md └── workflows │ ├── cd.yml │ ├── ci.yml │ └── lint.yml ├── .pylintrc ├── .readthedocs.yaml ├── CONTRIBUTING.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── ccinput ├── __init__.py ├── _version.py ├── calculation.py ├── constants.py ├── documentation.py ├── drivers │ ├── __init__.py │ └── pysis.py ├── exceptions.py ├── packages │ ├── __init__.py │ ├── gaussian.py │ ├── nwchem.py │ ├── orca.py │ ├── psi4.py │ ├── qchem.py │ └── xtb.py ├── presets.py ├── tests │ ├── __init__.py │ ├── presets │ │ ├── specification.preset │ │ ├── whitespace.preset │ │ └── winchars.preset │ ├── structures │ │ ├── AuI.xyz │ │ ├── CH4.xyz │ │ ├── Cl.xyz │ │ ├── Cl_anion.xyz │ │ ├── H2.xyz │ │ ├── I.xyz │ │ ├── Me2I_cation.xyz │ │ ├── Ph2I_cation.xyz │ │ ├── TeI2.xyz │ │ ├── benzene.xyz │ │ ├── carbo_cation.xyz │ │ ├── elimination_product.xyz │ │ ├── elimination_substrate.xyz │ │ ├── ethanol.xyz │ │ ├── ethanol_extra_line.xyz │ │ ├── h2o.xyz │ │ ├── mini_ts.xyz │ │ ├── pentane.xyz │ │ ├── propane.xyz │ │ ├── small_ts.xyz │ │ ├── ts.xyz │ │ └── xyz_path.xyz │ ├── test_calculation.py │ ├── test_cli.py │ ├── test_gaussian.py │ ├── test_nwchem.py │ ├── test_orca.py │ ├── test_psi4.py │ ├── test_pysis.py │ ├── test_qchem.py │ ├── test_structures.py │ ├── test_xtb.py │ └── testing_utilities.py ├── utilities.py ├── verify_sanity.py └── wrapper.py ├── docs ├── Makefile ├── make.bat ├── requirements.txt └── source │ ├── conf.py │ ├── index.rst │ ├── installation.rst │ ├── overview.rst │ └── usage.rst ├── pyproject.toml ├── requirements.txt ├── setup.cfg ├── setup.py └── versioneer.py /.coveragerc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cyllab/ccinput/HEAD/.coveragerc -------------------------------------------------------------------------------- /.github/ISSUE_TEMPLATE/bug_report.md: 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