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/atoms/parser.py
src/himatcal/calculator/__init__.py
src/himatcal/calculator/gaussian_mcd.py
src/himatcal/calculator/mlp.py
src/himatcal/calculator/orca_mcd.py
src/himatcal/calculator/pyscf_calculator.py
src/himatcal/calculator/aimnet/.gitignore
src/himatcal/calculator/aimnet/__init__.py
src/himatcal/calculator/aimnet/aimnet2ase.py
src/himatcal/calculator/aimnet/aimnet2pysis.py
src/himatcal/calculator/aimnet/core.py
src/himatcal/calculator/aimnet/ensemble.py
src/himatcal/calculator/aimnet/models.py
src/himatcal/calculator/aimnet/nblist.py
src/himatcal/plugins/__init__.py
src/himatcal/recipes/__init__.py
src/himatcal/recipes/crest/__init__.py
src/himatcal/recipes/crest/_base.py
src/himatcal/recipes/crest/core.py
src/himatcal/recipes/electrolyte/__init__.py
src/himatcal/recipes/electrolyte/core.py
src/himatcal/recipes/electrolyte/reaction.py
src/himatcal/recipes/electrolyte/redox.py
src/himatcal/recipes/electrolyte/sol_stru/__init__.py
src/himatcal/recipes/electrolyte/sol_stru/_base.py
src/himatcal/recipes/electrolyte/sol_stru/build_box.py
src/himatcal/recipes/electrolyte/sol_stru/core.py
src/himatcal/recipes/electrolyte/sol_stru/genFF.py
src/himatcal/recipes/electrolyte/sol_stru/md.py
src/himatcal/recipes/gaussian/__init__.py
src/himatcal/recipes/gaussian/_base.py
src/himatcal/recipes/gaussian/core.py
src/himatcal/recipes/gaussian/flow.py
src/himatcal/recipes/gsm/DE_GSM.py
src/himatcal/recipes/gsm/SE_GSM.py
src/himatcal/recipes/gsm/__init__.py
src/himatcal/recipes/gsm/core.py
src/himatcal/recipes/materials/__init__.py
src/himatcal/recipes/materials/core.py
src/himatcal/recipes/materials/diffubarrier.py
src/himatcal/recipes/mcd/__init__.py
src/himatcal/recipes/mcd/core.py
src/himatcal/recipes/mol/__init__.py
src/himatcal/recipes/mol/cirpy.py
src/himatcal/recipes/mol/core.py
src/himatcal/recipes/mol/pubgrep.py
src/himatcal/recipes/quacc/__init__.py
src/himatcal/recipes/quacc/core.py
src/himatcal/tools/Gaussian_xtb.py
src/himatcal/tools/__init__.py
src/himatcal/tools/bokeh_theme.json
src/himatcal/tools/db.py
src/himatcal/tools/mpdownload.py
src/himatcal/tools/science-1.mplstyle
src/himatcal/utils/__init__.py
src/himatcal/utils/ase.py
src/himatcal/utils/ct.py
src/himatcal/utils/locache.py
src/himatcal/utils/os.py
src/himatcal/utils/pretty.py
src/himatcal/utils/rmsd.py
src/himatcal/utils/visualization.py
src/himatcal/utils/ard_gsm/ard_gsm/__init__.py
src/himatcal/utils/ard_gsm/ard_gsm/driving_coords.py
src/himatcal/utils/ard_gsm/ard_gsm/extract.py
src/himatcal/utils/ard_gsm/ard_gsm/mol.py
src/himatcal/utils/ard_gsm/ard_gsm/qchem.py
src/himatcal/utils/ard_gsm/ard_gsm/reaction.py
src/himatcal/utils/ard_gsm/ard_gsm/util.py
src/himatcal/utils/mcd/__init__.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
src/himatcal/utils/rdkit/__init__.py
src/himatcal/utils/rdkit/core.py