.gitignore
.pre-commit-config.yaml
CHANGELOG.md
DEVELOPMENT.md
HEADER
LICENSE
MANIFEST.in
README.md
pyproject.toml
updateheaders.py
src/castepkit/__init__.py
src/castepkit/_version.py
src/castepkit/config.py
src/castepkit/utils.py
src/castepkit.egg-info/PKG-INFO
src/castepkit.egg-info/SOURCES.txt
src/castepkit.egg-info/dependency_links.txt
src/castepkit.egg-info/entry_points.txt
src/castepkit.egg-info/requires.txt
src/castepkit.egg-info/top_level.txt
src/castepkit/scripts/__init__.py
src/castepkit/wrappers/__init__.py
src/castepkit/wrappers/atom_cutting.py
src/castepkit/wrappers/ome.py
src/castepkit/wrappers/shg.py
src/castepkit/wrappers/weighted_dens.py
tests/common.py
tests/test_wrappers.py
tests/data/GaAs/As_00.recpot
tests/data/GaAs/GaAs_Optics.bands
tests/data/GaAs/GaAs_Optics.cell
tests/data/GaAs/GaAs_Optics.ome_bin
tests/data/GaAs/GaAs_Optics.orbitals
tests/data/GaAs/Ga_00.recpot
tests/data/GaAs/clean.sh