├── .codecov.yml ├── .coveragerc ├── .github ├── test_env.yaml └── workflows │ └── CI.yaml ├── .gitignore ├── LICENCE ├── README.md ├── bin └── qforce ├── docs ├── Makefile ├── requirements.txt └── source │ ├── conf.py │ ├── examples.rst │ ├── index.rst │ ├── install.rst │ ├── method.rst │ ├── options.rst │ ├── qforce_logo.jpg │ ├── qforce_logo.png │ └── usage.rst ├── examples └── README.md ├── qforce ├── __init__.py ├── calculator.py ├── data │ ├── charmm36.itp │ ├── default.mdp │ ├── gaff.itp │ ├── gaff2.itp │ ├── gromos.itp │ └── opls.itp ├── dihedral_scan.py ├── elements.py ├── forcefield.py ├── forces.py ├── fragment.py ├── frequencies.py ├── hessian.py ├── initialize.py ├── main.py ├── misc.py ├── molecule │ ├── __init__.py │ ├── base.py │ ├── baseterms.py │ ├── dihedral_terms.py │ ├── molecule.py │ ├── non_bonded.py │ ├── non_bonded_terms.py │ ├── non_dihedral_terms.py │ ├── storage.py │ ├── terms.py │ └── topology.py ├── polarize.py ├── qm │ ├── __init__.py │ ├── gaussian.py │ ├── orca.py │ ├── qchem.py │ ├── qm.py │ ├── qm_base.py │ ├── torsiondrive_xtb.py │ └── xtb.py └── tests │ ├── __init__.py │ ├── test_fragments.py │ ├── test_qm_gaussian.py │ ├── test_qm_orca.py │ ├── test_qm_xtb.py │ ├── test_run_xtb.py │ └── test_torsiondrive_xtb.py ├── setup.cfg └── setup.py /.codecov.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/selimsami/qforce/HEAD/.codecov.yml -------------------------------------------------------------------------------- /.coveragerc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/selimsami/qforce/HEAD/.coveragerc -------------------------------------------------------------------------------- /.github/test_env.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/selimsami/qforce/HEAD/.github/test_env.yaml 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