.gitignore
.pre-commit-config.yaml
.style.yapf
LICENSE
MANIFEST.in
README.md
conftest.py
pytest.ini
setup.json
setup.py
.github/check_version.py
.github/workflows/build.yml
.github/workflows/pypi-publish.yml
aiida_gaussian/__init__.py
aiida_gaussian.egg-info/PKG-INFO
aiida_gaussian.egg-info/SOURCES.txt
aiida_gaussian.egg-info/dependency_links.txt
aiida_gaussian.egg-info/entry_points.txt
aiida_gaussian.egg-info/requires.txt
aiida_gaussian.egg-info/top_level.txt
aiida_gaussian/calculations/__init__.py
aiida_gaussian/calculations/cubegen.py
aiida_gaussian/calculations/formchk.py
aiida_gaussian/calculations/gaussian.py
aiida_gaussian/parsers/__init__.py
aiida_gaussian/parsers/cubegen.py
aiida_gaussian/parsers/gaussian.py
aiida_gaussian/tests/__init__.py
aiida_gaussian/tests/test_gaussian.py
aiida_gaussian/tests/data/__init__.py
aiida_gaussian/tests/data/ch4.xyz
aiida_gaussian/tests/data/gaussian_test.inp
aiida_gaussian/utils/__init__.py
aiida_gaussian/utils/cube.py
aiida_gaussian/workchains/__init__.py
aiida_gaussian/workchains/base.py
aiida_gaussian/workchains/cubes.py
examples/ch4.xyz
examples/example_01_opt.py
examples/example_02_output_wfx.py
examples/example_cubes_workchain.py
examples/p-quinodimethane.xyz