AUTHORS.rst
CONTRIBUTING.rst
HISTORY.rst
LICENSE
MANIFEST.in
README.rst
requirements.txt
requirements_dev.txt
setup.cfg
setup.py
versioneer.py
dftbplus_step/__init__.py
dftbplus_step/__main__.py
dftbplus_step/_version.py
dftbplus_step/band_structure.py
dftbplus_step/band_structure_parameters.py
dftbplus_step/band_structure_step.py
dftbplus_step/base.py
dftbplus_step/choose_parameters.py
dftbplus_step/choose_parameters_parameters.py
dftbplus_step/choose_parameters_step.py
dftbplus_step/computational_models.py
dftbplus_step/dftbplus.py
dftbplus_step/dftbplus_parameters.py
dftbplus_step/dftbplus_step.py
dftbplus_step/dos.py
dftbplus_step/dos_parameters.py
dftbplus_step/dos_step.py
dftbplus_step/energy.py
dftbplus_step/energy_parameters.py
dftbplus_step/energy_step.py
dftbplus_step/installer.py
dftbplus_step/metadata.py
dftbplus_step/optimization.py
dftbplus_step/optimization_parameters.py
dftbplus_step/optimization_step.py
dftbplus_step/slako.py
dftbplus_step/tk_band_structure.py
dftbplus_step/tk_choose_parameters.py
dftbplus_step/tk_dftbplus.py
dftbplus_step/tk_dos.py
dftbplus_step/tk_energy.py
dftbplus_step/tk_optimization.py
dftbplus_step.egg-info/PKG-INFO
dftbplus_step.egg-info/SOURCES.txt
dftbplus_step.egg-info/dependency_links.txt
dftbplus_step.egg-info/entry_points.txt
dftbplus_step.egg-info/not-zip-safe
dftbplus_step.egg-info/requires.txt
dftbplus_step.egg-info/top_level.txt
dftbplus_step/data/configuration.txt
dftbplus_step/data/dftbplus.ini
dftbplus_step/data/metadata.json
dftbplus_step/data/properties.csv
dftbplus_step/data/references.bib
dftbplus_step/data/seamm-dftbplus.yml
dftbplus_step/data/spin-constants.json
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dftbplus_step/data/slako/3ob-freq/3ob:freq-1-1/LICENSE
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dftbplus_step/data/slako/3ob-freq/3ob:freq-1-1/O-C.skf
dftbplus_step/data/slako/3ob-freq/3ob:freq-1-1/README
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docs/Makefile
docs/authors.rst
docs/conf.py
docs/history.rst
docs/index.rst
docs/make.bat
docs/_static/SEAMM inverted.png
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docs/api/index.rst
docs/developer_guide/contributing.rst
docs/developer_guide/index.rst
docs/developer_guide/installation.rst
docs/developer_guide/readme.rst
docs/developer_guide/usage.rst
docs/getting_started/index.rst
docs/user_guide/index.rst
docs/user_guide/recipes/index.rst
docs/user_guide/recipes/recipe_1.rst
docs/user_guide/recipes/recipe_1_extended.rst
docs/user_guide/recipes/recipe_2.rst
docs/user_guide/recipes/images/recipe_1_extended_from_smiles.png
docs/user_guide/recipes/images/recipe_1_extended_parameters.png
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tests/__init__.py
tests/test_dftbplus_step.py