├── .codecov.yml ├── .gitignore ├── .travis.yml ├── CHANGELOG.md ├── CITATION.cff ├── LICENSE ├── MANIFEST.in ├── README.md ├── appveyor.yml ├── devtools ├── README.md ├── conda-envs │ ├── psi.yaml │ ├── rdkit.yaml │ └── xtb.yaml ├── conda-recipe │ ├── bld.bat │ ├── build.sh │ └── meta.yaml ├── scripts │ └── create_conda_env.py └── travis-ci │ ├── before_install.sh │ └── install-cctools.sh ├── docs ├── Makefile ├── README.md ├── _static │ └── README.md ├── _templates │ └── README.md ├── api.rst ├── conf.py ├── examples.rst ├── index.rst ├── install.rst ├── make.bat ├── media │ ├── 1d_plot.jpeg │ ├── 2d_heatmap.jpeg │ ├── 2d_heatmap_limited.jpeg │ ├── regular_scan.jpeg │ └── torsiondrive_scan.jpeg ├── requirements.txt └── usage.rst ├── examples └── README.md ├── notebooks ├── README.md ├── visualize_1d.ipynb └── visualize_2d.ipynb ├── setup.cfg ├── setup.py ├── torsiondrive ├── __init__.py ├── _version.py ├── data │ ├── __init__.py │ ├── gaussian.log │ ├── gaussian_fail.log │ ├── hooh.xyz │ ├── hooh_bad.com │ ├── hooh_geometric.com │ ├── hooh_native.com │ ├── ligand.fchk │ ├── missing_coord.fchk │ ├── no_coords.fchk │ └── no_energy.fchk ├── dihedral_scanner.py ├── extra_constraints.py ├── launch.py ├── priority_queue.py ├── qm_engine.py ├── td_api.py ├── tests │ ├── __init__.py │ ├── files │ │ ├── hooh-psi4 │ │ │ └── start.xyz │ │ └── hooh-simpleserver │ │ │ └── start.xyz │ ├── test_dihedral_scanner.py │ ├── test_extra_constraints.py │ ├── test_launch.py │ ├── test_priority_queue.py │ ├── test_qm_engine.py │ ├── test_reproduce_examples.py │ ├── test_stack.py │ ├── test_stack_api.py │ ├── test_tools.py │ └── test_wq_tools.py ├── tools │ ├── __init__.py │ ├── plot_1d.py │ └── plot_2d.py └── wq_tools.py └── versioneer.py /.codecov.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lpwgroup/torsiondrive/HEAD/.codecov.yml 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