├── .gitignore ├── .travis-install.sh ├── .travis.yml ├── LICENSE.txt ├── MANIFEST.in ├── README.md ├── SUPPORT.md ├── kinisot ├── Hess_to_Freq.py ├── Kinisot.py ├── __init__.py ├── __main__.py ├── examples │ └── gaussian │ │ ├── DATS.out │ │ ├── DATS_rct.out │ │ ├── Kinisot_output.dat │ │ ├── claisen_gs.out │ │ ├── claisen_kinisot.dat │ │ ├── claisen_kinisot.sh │ │ ├── claisen_prd.out │ │ ├── claisen_ts.out │ │ ├── comparison.dat │ │ ├── comparison.sh │ │ ├── diels_alder_kinisot.dat │ │ ├── diels_alder_kinisot.sh │ │ ├── diene.out │ │ ├── dienophile.out │ │ ├── tetramethylcyclohexane.out │ │ ├── tetramethylcyclohexane_kinisot.dat │ │ └── tetramethylcyclohexane_kinisot.sh └── vib_scale_factors.py ├── kinisot_banner.png ├── recipe └── meta.yaml ├── setup.cfg ├── setup.py └── tests ├── conftest.py └── test_kinisot.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/Kinisot/HEAD/.gitignore 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