caddforge-opencosmors 0.0.1__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- caddforge_opencosmors-0.0.1/.gitattributes +2 -0
- caddforge_opencosmors-0.0.1/.github/workflows/release.yml +103 -0
- caddforge_opencosmors-0.0.1/COPYING +674 -0
- caddforge_opencosmors-0.0.1/COPYING.LESSER +165 -0
- caddforge_opencosmors-0.0.1/LICENSE +165 -0
- caddforge_opencosmors-0.0.1/MANIFEST.in +12 -0
- caddforge_opencosmors-0.0.1/NOTICE +15 -0
- caddforge_opencosmors-0.0.1/PKG-INFO +109 -0
- caddforge_opencosmors-0.0.1/README.md +78 -0
- caddforge_opencosmors-0.0.1/RELEASING.md +112 -0
- caddforge_opencosmors-0.0.1/UPSTREAM.json +207 -0
- caddforge_opencosmors-0.0.1/VALIDATION.md +50 -0
- caddforge_opencosmors-0.0.1/examples/cosmors_calculation.ipynb +975 -0
- caddforge_opencosmors-0.0.1/pyproject.toml +33 -0
- caddforge_opencosmors-0.0.1/scripts/check_release.py +55 -0
- caddforge_opencosmors-0.0.1/scripts/verify_release.py +136 -0
- caddforge_opencosmors-0.0.1/setup.cfg +4 -0
- caddforge_opencosmors-0.0.1/setup.py +4 -0
- caddforge_opencosmors-0.0.1/src/__init__.py +1 -0
- caddforge_opencosmors-0.0.1/src/caddforge_opencosmors.egg-info/PKG-INFO +109 -0
- caddforge_opencosmors-0.0.1/src/caddforge_opencosmors.egg-info/SOURCES.txt +59 -0
- caddforge_opencosmors-0.0.1/src/caddforge_opencosmors.egg-info/dependency_links.txt +1 -0
- caddforge_opencosmors-0.0.1/src/caddforge_opencosmors.egg-info/requires.txt +13 -0
- caddforge_opencosmors-0.0.1/src/caddforge_opencosmors.egg-info/top_level.txt +1 -0
- caddforge_opencosmors-0.0.1/src/opencosmorspy/__init__.py +2 -0
- caddforge_opencosmors-0.0.1/src/opencosmorspy/cosmo_visualizations.py +480 -0
- caddforge_opencosmors-0.0.1/src/opencosmorspy/cosmors.py +1398 -0
- caddforge_opencosmors-0.0.1/src/opencosmorspy/helper_functions.py +91 -0
- caddforge_opencosmors-0.0.1/src/opencosmorspy/input_parsers.py +593 -0
- caddforge_opencosmors-0.0.1/src/opencosmorspy/molecules.py +382 -0
- caddforge_opencosmors-0.0.1/src/opencosmorspy/parameterization.py +163 -0
- caddforge_opencosmors-0.0.1/src/opencosmorspy/segtp_collection.py +172 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/C2H2Cl4_001_1112tetrachloroethane/COSMO_TZVPD/C2H2Cl4_001_1112tetrachloroethane_CnfS1_c000.orcacosmo +587 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/C2H2Cl4_001_1112tetrachloroethane/slurm-84643.out +105 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/C2H5NO_002_Acetamide/COSMO_TZVPD/C2H5NO_002_Acetamide_CnfS1_c000.orcacosmo +649 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/C2H5NO_002_Acetamide/slurm-84661.out +105 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/CH4O_001_methanol/COSMO_TZVPD/CH4O_001_methanol_c000.orcacosmo +467 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/CH4O_001_methanol/slurm-84631.out +105 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/H2O/COSMO_TZVPD/H2O_c000.orcacosmo +293 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/H2O/slurm-84634.out +105 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/OLD_C2H2Cl4_001_1112tetrachloroethane/COSMO_TZVPD/C2H2Cl4_001_1112tetrachloroethane_CnfS1_c000.orcacosmo +426 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/OLD_C2H5NO_002_Acetamide/COSMO_TZVPD/C2H5NO_002_Acetamide_CnfS1_c000.orcacosmo +375 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/OLD_CH4O_001_methanol/COSMO_TZVPD/CH4O_001_methanol_c000.orcacosmo +251 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/OLD_H2O_001/COSMO_TZVPD/H2O_c000.orcacosmo +171 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/acetaminophen.orcacosmo +2867 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/acetic_acid.orcacosmo +1313 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/acetone.orcacosmo +1539 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/benzene.orcacosmo +1828 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/cyclohexane.orcacosmo +2199 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/ethanol.orcacosmo +1329 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/ethanol.xyz +11 -0
- caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/water.orcacosmo +583 -0
- caddforge_opencosmors-0.0.1/tests/conftest.py +44 -0
- caddforge_opencosmors-0.0.1/tests/test_cosmors.py +301 -0
- caddforge_opencosmors-0.0.1/tests/test_cosmors_integration.py +324 -0
- caddforge_opencosmors-0.0.1/tests/test_input_parsers_orca.py +119 -0
- caddforge_opencosmors-0.0.1/tests/test_release_guard.py +41 -0
- caddforge_opencosmors-0.0.1/tests/test_release_regression.py +46 -0
- caddforge_opencosmors-0.0.1/upstream-packaging/README.md +32 -0
- caddforge_opencosmors-0.0.1/upstream-packaging/pyproject.toml +3 -0
- caddforge_opencosmors-0.0.1/upstream-packaging/setup.py +22 -0
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