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/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/requires.txt
dftbplus_step.egg-info/top_level.txt
dftbplus_step.egg-info/zip-safe
dftbplus_step/data/configuration.txt
dftbplus_step/data/metadata.json
dftbplus_step/data/references.bib
dftbplus_step/data/seamm-dftbplus.yml
dftbplus_step/data/spin-constants.json
docs/Makefile
docs/authors.rst
docs/conf.py
docs/history.rst
docs/index.rst
docs/make.bat
docs/developer/contributing.rst
docs/developer/index.rst
docs/developer/installation.rst
docs/developer/readme.rst
docs/developer/usage.rst
docs/user/index.rst
docs/user/overview.rst
docs/user/recipes/index.rst
docs/user/recipes/recipe_1.rst
docs/user/recipes/recipe_1_extended.rst
docs/user/recipes/recipe_2.rst
docs/user/recipes/images/recipe_1_extended_from_smiles.png
docs/user/recipes/images/recipe_1_extended_parameters.png
docs/user/recipes/images/recipe_1_extended_submit.png
docs/user/recipes/images/recipe_1_extended_zenodo.png
docs/user/recipes/images/recipe_1_flowchart.png
docs/user/recipes/images/recipe_1_job_page.png
docs/user/recipes/images/recipe_1_jobs.png
docs/user/recipes/images/recipe_1_optimization.png
docs/user/recipes/images/recipe_1_parameters.png
docs/user/recipes/images/recipe_1_run.png
docs/user/recipes/images/recipe_1_water.png
docs/user/recipes/images/recipe_2_bandstructure.png
docs/user/recipes/images/recipe_2_bandstructure_zoomed.png
docs/user/recipes/images/recipe_2_choose.png
docs/user/recipes/images/recipe_2_dftb+_flow.png
docs/user/recipes/images/recipe_2_flowchart.png
docs/user/recipes/images/recipe_2_parameters.png
docs/user/recipes/images/recipe_2_parameters_dialog.png
docs/user/recipes/images/recipe_2_read.png
docs/user/recipes/images/recipe_2_submit.png
tests/__init__.py
tests/test_dftbplus_step.py