.gitignore
LICENSE
README.md
pyproject.toml
setup.py
.github/workflows/python-app.yml
examples/excited_state.py
examples/rasscf_energy.py
examples/rasscf_module.py
molextract/__init__.py
molextract/debug.py
molextract/parser.py
molextract/rule.py
molextract.egg-info/PKG-INFO
molextract.egg-info/SOURCES.txt
molextract.egg-info/dependency_links.txt
molextract.egg-info/top_level.txt
molextract/rules/__init__.py
molextract/rules/abstract.py
molextract/rules/gaussian/__init__.py
molextract/rules/gaussian/general.py
molextract/rules/gaussian/log.py
molextract/rules/gaussian/tddft.py
molextract/rules/molcas/__init__.py
molextract/rules/molcas/general.py
molextract/rules/molcas/log.py
molextract/rules/molcas/mcpdft.py
molextract/rules/molcas/rasscf.py
molextract/rules/molcas/rassi.py
test/abstract_test.py
test/debug_test.py
test/gaussian_rules_test.py
test/molcas_rules_test.py
test/parser_test.py
test/rule_test.py
test/util.py
test/test_files/FMNhq_Ph-2.log
test/test_files/b-carotene.log
test/test_files/b-carotene_tddft.json
test/test_files/styrene.log
test/test_files/styrene_rasscf.json