LICENSE.md
MANIFEST.in
README.md
pyproject.toml
src/himatcal/.himatcal.yaml
src/himatcal/__init__.py
src/himatcal/py.typed
src/himatcal/settings.py
src/himatcal.egg-info/PKG-INFO
src/himatcal.egg-info/SOURCES.txt
src/himatcal.egg-info/dependency_links.txt
src/himatcal.egg-info/entry_points.txt
src/himatcal.egg-info/requires.txt
src/himatcal.egg-info/top_level.txt
src/himatcal/_cli/cli.py
src/himatcal/atoms/__init__.py
src/himatcal/atoms/core.py
src/himatcal/calculator/gaussian_mcd.py
src/himatcal/calculator/orca_mcd.py
src/himatcal/calculator/pyscf_calculator.py
src/himatcal/examples/__init__.py
src/himatcal/examples/sample.py
src/himatcal/plugins/__init__.py
src/himatcal/recipes/crest/__init__.py
src/himatcal/recipes/crest/_base.py
src/himatcal/recipes/crest/core.py
src/himatcal/recipes/electrolyte/core.py
src/himatcal/recipes/electrolyte/redox.py
src/himatcal/recipes/gaussian/_base.py
src/himatcal/recipes/gaussian/core.py
src/himatcal/recipes/gaussian/flow.py
src/himatcal/recipes/gsm/SE_GSM.py
src/himatcal/recipes/gsm/__init__.py
src/himatcal/recipes/materials/core.py
src/himatcal/recipes/materials/diffubarrier.py
src/himatcal/recipes/mcd/core.py
src/himatcal/recipes/mol/__init__.py
src/himatcal/recipes/mol/core.py
src/himatcal/tools/Gaussian_xtb.py
src/himatcal/tools/__init__.py
src/himatcal/tools/casdownload.py
src/himatcal/tools/db.py
src/himatcal/tools/mpdownload.py
src/himatcal/tools/science-1.mplstyle
src/himatcal/utils/__init__.py
src/himatcal/utils/ct.py
src/himatcal/utils/os.py
src/himatcal/utils/rdkit2ase.py
src/himatcal/utils/visualization.py
src/himatcal/utils/mcd/chem.py
src/himatcal/utils/mcd/ic.py
src/himatcal/utils/mcd/mcd.py
src/himatcal/utils/mcd/process.py
src/himatcal/utils/mcd/run.py