├── .gitignore ├── .travis.yml ├── LICENSE ├── README.md ├── __init__.py ├── docs ├── .nojekyll ├── index.html ├── latest └── src │ ├── Makefile │ ├── _build │ ├── doctrees │ │ ├── autodoc │ │ │ ├── constants.doctree │ │ │ ├── input_classes.doctree │ │ │ ├── modules.doctree │ │ │ ├── output_classes.doctree │ │ │ └── utilities.doctree │ │ ├── environment.pickle │ │ ├── index.doctree │ │ └── install.doctree │ └── html │ │ ├── .buildinfo │ │ ├── .nojekyll │ │ ├── _sources │ │ ├── autodoc │ │ │ ├── constants.rst.txt │ │ │ ├── input_classes.rst.txt │ │ │ ├── modules.rst.txt │ │ │ ├── output_classes.rst.txt │ │ │ └── utilities.rst.txt │ │ ├── index.rst.txt │ │ └── install.rst.txt │ │ ├── _static │ │ ├── basic.css │ │ ├── css │ │ │ ├── badge_only.css │ │ │ ├── fonts │ │ │ │ ├── Roboto-Slab-Bold.woff │ │ │ │ ├── Roboto-Slab-Bold.woff2 │ │ │ │ ├── Roboto-Slab-Regular.woff │ │ │ │ ├── Roboto-Slab-Regular.woff2 │ │ │ │ ├── fontawesome-webfont.eot │ │ │ │ ├── fontawesome-webfont.svg │ │ │ │ ├── fontawesome-webfont.ttf │ │ │ │ ├── fontawesome-webfont.woff │ │ │ │ ├── fontawesome-webfont.woff2 │ │ │ │ ├── lato-bold-italic.woff │ │ │ │ ├── lato-bold-italic.woff2 │ │ │ │ ├── lato-bold.woff │ │ │ │ ├── lato-bold.woff2 │ │ │ │ ├── lato-normal-italic.woff │ │ │ │ ├── lato-normal-italic.woff2 │ │ │ │ ├── lato-normal.woff │ │ │ │ └── lato-normal.woff2 │ │ │ └── theme.css │ │ ├── doctools.js │ │ ├── documentation_options.js │ │ ├── jquery-3.5.1.js │ │ ├── jquery.js │ │ ├── js │ │ │ ├── badge_only.js │ │ │ ├── html5shiv-printshiv.min.js │ │ │ ├── html5shiv.min.js │ │ │ └── theme.js │ │ ├── language_data.js │ │ ├── pygments.css │ │ ├── searchtools.js │ │ ├── underscore-1.12.0.js │ │ └── underscore.js │ │ ├── autodoc │ │ ├── constants.html │ │ ├── input_classes.html │ │ ├── modules.html │ │ ├── output_classes.html │ │ └── utilities.html │ │ ├── genindex.html │ │ ├── index.html │ │ ├── install.html │ │ ├── objects.inv │ │ ├── py-modindex.html │ │ ├── search.html │ │ └── searchindex.js │ ├── autodoc │ ├── constants.rst │ ├── input_classes.rst │ ├── modules.rst │ ├── output_classes.rst │ └── utilities.rst │ ├── conf.py │ ├── index.rst │ ├── install.rst │ └── make.bat ├── examples ├── databases │ ├── README.txt │ ├── a24 │ │ ├── a24.tar.gz │ │ └── cp │ │ │ └── cp.tar.gz │ ├── ala27 │ │ └── ala27.tar.gz │ ├── divalent_sulfur │ │ ├── divalent_sulfur.tar.gz │ │ └── energies.txt │ ├── goerigk_tetrapeptides │ │ ├── goerigk_tetrapeptides.tar.gz │ │ └── tetrapep.py │ ├── ionichb │ │ └── ionichb.tar.gz │ ├── l7 │ │ └── l7.tar.gz │ ├── p76 │ │ └── p76.tar.gz │ ├── s22 │ │ └── s22.tar.gz │ ├── s22x5 │ │ └── s22x5.tar.gz │ ├── s66 │ │ └── s66.tar.gz │ ├── s66a8 │ │ └── s66a8.tar.gz │ ├── s66x8 │ │ └── s66x8.tar.gz │ ├── shbc │ │ └── shbc.tar.gz │ ├── sw49 │ │ └── sw49.tar.gz │ ├── x40 │ │ └── x40.tar.gz │ └── x40x10 │ │ ├── interaction_energies.txt │ │ └── x40x10.tar.gz ├── demos │ ├── inputs │ │ ├── fragments.py │ │ ├── h2o_scan.py │ │ ├── multiple_input.py │ │ └── simple_input.py │ ├── outputs │ │ ├── adc.py │ │ └── geom_opt.py │ └── queues │ │ └── queue.py └── tutorials │ ├── a.in │ ├── a.out │ ├── aimd.out │ ├── b.in │ ├── b.out │ ├── ethane.inp │ ├── h2_batch.inp │ ├── iqmol.png │ ├── mm_opt.out │ ├── oniom_opt.out │ ├── pocop_batch.out │ ├── pocop_co.out │ ├── pocop_eth.out │ ├── testrun.in │ ├── testrun.out │ ├── testrun2.in │ ├── testrun2.out │ ├── trajectory.xyz │ ├── tutorial_input.html │ ├── tutorial_input.ipynb │ ├── tutorial_output.html │ └── tutorial_output.ipynb ├── pyqchem ├── __init__.py ├── adc_classes.py ├── constants.py ├── input_classes.py ├── output_classes.py ├── running_scripts.py └── utilities.py ├── requirements.txt ├── setup.py ├── test ├── __init__.py ├── files │ ├── force_c2h6_5.0.out │ └── force_h2_5.0.out ├── run_tests.sh └── test_output_classes.py └── tutorials.tar.gz /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hauser-group/pyQChem/HEAD/.gitignore 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