├── .gitignore ├── LICENSE ├── Makefile ├── environment.yml ├── example.development.ini ├── molcalc ├── __init__.py ├── constants.py ├── messages.py ├── models.py ├── pipelines.py ├── static │ ├── css │ │ └── app.css │ ├── img │ │ └── unicph_logo.png │ ├── js │ │ ├── app.js │ │ ├── editor.js │ │ └── page_calculation.js │ └── molecules │ │ ├── benzene.sdf │ │ ├── dioxidane.mol2 │ │ ├── dioxidane.sdf │ │ ├── methane.sdf │ │ └── methane.smi ├── templates │ ├── chemtools_content.html │ ├── chemtools_head.html │ ├── chemtools_toolbar.html │ ├── jsmol_content.html │ ├── jsmol_head.html │ ├── jsmol_toolbar.html │ ├── page_404.html │ ├── page_404_calculation.html │ ├── page_about.html │ ├── page_calculation.html │ ├── page_editor.html │ ├── page_help.html │ ├── section_calcview_orbitals.html │ ├── section_calcview_solvation.html │ ├── section_calcview_thermo.html │ ├── section_calcview_vibrations.html │ ├── section_footer.html │ ├── section_header.html │ ├── section_icon.html │ └── section_menu.html └── views.py ├── molcalc_lib ├── __init__.py ├── gamess_calculations.py └── gamess_results.py ├── pytest.ini ├── readme.rst ├── requirements.dev.txt ├── requirements.txt ├── screenshot.jpg ├── scripts ├── molcalc.conf ├── molcalc.wsgi ├── setup_apache.sh ├── setup_chemdoodle.sh ├── setup_datadir.sh ├── setup_fontawesome.sh ├── setup_jquery.sh ├── setup_jsmol.sh └── setup_rdkit.sh ├── setup.py └── tests ├── context.py ├── data ├── gamess_methane.inp ├── gamess_methane.log ├── gamess_methane_orb.inp ├── gamess_methane_orb.log ├── gamess_methane_sol.inp ├── gamess_methane_sol.log ├── gamess_methane_vib.inp └── gamess_methane_vib.log ├── resources └── chemistry │ ├── mg.sdf │ ├── wrong_benzene.sdf │ └── wrong_methane.sdf ├── test_cheminfo.py ├── test_chemistry.py ├── test_gamess_calculations.py └── test_pipelines.py /.gitignore: -------------------------------------------------------------------------------- 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