├── Examples.rst ├── LICENSE ├── MANIFEST.in ├── README.rst ├── pyssian ├── __init__.py ├── chemistryutils.py ├── classutils.py ├── gaussianclasses.py ├── linkjobparsers.py └── tests │ ├── __init__.py │ ├── test_chemistryutils.py │ ├── test_files │ ├── General.txt │ ├── General_regex.txt │ ├── H_rad.com │ ├── l1.txt │ ├── l101.txt │ ├── l103.txt │ ├── l103_convergence.txt │ ├── l103_derivatives.txt │ ├── l103_parameters.txt │ ├── l120.txt │ ├── l122.txt │ ├── l123.txt │ ├── l123_orientation.txt │ ├── l1_properties.txt │ ├── l1_regex.txt │ ├── l202.txt │ ├── l202_dmatrices.txt │ ├── l202_orientations.txt │ ├── l202_regex.txt │ ├── l502.txt │ ├── l601.txt │ ├── l601_regex.txt │ ├── l716.txt │ ├── l716_reEContrib.txt │ ├── l716_reFrequencies.txt │ ├── l716_reIRSpectrum.txt │ ├── l716_reThermo.txt │ ├── l716_redipole.txt │ ├── l716_refreqdisplacements.txt │ ├── l716_refreqtxt.txt │ ├── l804.txt │ ├── l804_properties.txt │ ├── l913.txt │ ├── l913_MP4.txt │ ├── l913_ccsdt.txt │ ├── l914.txt │ ├── l914_properties.txt │ └── tbutyl.com │ ├── test_gaussianinput.py │ └── test_linkjobparsers.py ├── setup.cfg ├── setup.py └── sphinx ├── Makefile ├── build_docs.py ├── make.bat ├── requirements.txt └── source ├── _templates └── versions.html ├── conf.py ├── examples_link.rst ├── index.rst ├── pyssian.chemistryutils.rst ├── pyssian.classutils.rst ├── pyssian.gaussianclasses.rst ├── pyssian.linkjobparsers.rst ├── pyssian.rst ├── pyssian.tests.rst ├── pyssian.tests.test_chemistryutils.rst ├── pyssian.tests.test_linkjobparsers.rst ├── readme_link.rst └── versions.ini /Examples.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maserasgroup-repo/pyssian/HEAD/Examples.rst -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maserasgroup-repo/pyssian/HEAD/LICENSE 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