.gitattributes
COPYING
COPYING.LESSER
LICENSE
MANIFEST.in
NOTICE
README.md
RELEASING.md
UPSTREAM.json
VALIDATION.md
pyproject.toml
setup.py
.github/workflows/release.yml
examples/cosmors_calculation.ipynb
scripts/check_release.py
scripts/verify_release.py
src/__init__.py
src/caddforge_opencosmors.egg-info/PKG-INFO
src/caddforge_opencosmors.egg-info/SOURCES.txt
src/caddforge_opencosmors.egg-info/dependency_links.txt
src/caddforge_opencosmors.egg-info/requires.txt
src/caddforge_opencosmors.egg-info/top_level.txt
src/opencosmorspy/__init__.py
src/opencosmorspy/cosmo_visualizations.py
src/opencosmorspy/cosmors.py
src/opencosmorspy/helper_functions.py
src/opencosmorspy/input_parsers.py
src/opencosmorspy/molecules.py
src/opencosmorspy/parameterization.py
src/opencosmorspy/segtp_collection.py
tests/conftest.py
tests/test_cosmors.py
tests/test_cosmors_integration.py
tests/test_input_parsers_orca.py
tests/test_release_guard.py
tests/test_release_regression.py
tests/COSMO_ORCA/acetaminophen.orcacosmo
tests/COSMO_ORCA/acetic_acid.orcacosmo
tests/COSMO_ORCA/acetone.orcacosmo
tests/COSMO_ORCA/benzene.orcacosmo
tests/COSMO_ORCA/cyclohexane.orcacosmo
tests/COSMO_ORCA/ethanol.orcacosmo
tests/COSMO_ORCA/ethanol.xyz
tests/COSMO_ORCA/water.orcacosmo
tests/COSMO_ORCA/C2H2Cl4_001_1112tetrachloroethane/slurm-84643.out
tests/COSMO_ORCA/C2H2Cl4_001_1112tetrachloroethane/COSMO_TZVPD/C2H2Cl4_001_1112tetrachloroethane_CnfS1_c000.orcacosmo
tests/COSMO_ORCA/C2H5NO_002_Acetamide/slurm-84661.out
tests/COSMO_ORCA/C2H5NO_002_Acetamide/COSMO_TZVPD/C2H5NO_002_Acetamide_CnfS1_c000.orcacosmo
tests/COSMO_ORCA/CH4O_001_methanol/slurm-84631.out
tests/COSMO_ORCA/CH4O_001_methanol/COSMO_TZVPD/CH4O_001_methanol_c000.orcacosmo
tests/COSMO_ORCA/H2O/slurm-84634.out
tests/COSMO_ORCA/H2O/COSMO_TZVPD/H2O_c000.orcacosmo
tests/COSMO_ORCA/OLD_C2H2Cl4_001_1112tetrachloroethane/COSMO_TZVPD/C2H2Cl4_001_1112tetrachloroethane_CnfS1_c000.orcacosmo
tests/COSMO_ORCA/OLD_C2H5NO_002_Acetamide/COSMO_TZVPD/C2H5NO_002_Acetamide_CnfS1_c000.orcacosmo
tests/COSMO_ORCA/OLD_CH4O_001_methanol/COSMO_TZVPD/CH4O_001_methanol_c000.orcacosmo
tests/COSMO_ORCA/OLD_H2O_001/COSMO_TZVPD/H2O_c000.orcacosmo
upstream-packaging/README.md
upstream-packaging/pyproject.toml
upstream-packaging/setup.py