AUTHORS.rst
CONTRIBUTING.rst
HISTORY.rst
LICENSE
MANIFEST.in
README.rst
requirements.txt
requirements_dev.txt
requirements_install.txt
setup.cfg
setup.py
versioneer.py
docs/Makefile
docs/authors.rst
docs/conf.py
docs/history.rst
docs/index.rst
docs/make.bat
docs/_static/SEAMM Inverted 288x181.png
docs/_static/SEAMM inverted.png
docs/_static/SEAMM logo.png
docs/_static/molssi_main_logo.png
docs/_static/molssi_main_logo_inverted_white.png
docs/_static/molssi_square.png
docs/_static/nsf.png
docs/api/index.rst
docs/developer_guide/contributing.rst
docs/developer_guide/index.rst
docs/developer_guide/installation.rst
docs/developer_guide/usage.rst
docs/developer_guide/campaigns/index.rst
docs/developer_guide/campaigns/2026-05-02/NOTES_A.rst
docs/developer_guide/campaigns/2026-05-02/NOTES_B.rst
docs/developer_guide/campaigns/2026-05-02/NOTES_C.rst
docs/developer_guide/campaigns/2026-05-02/NOTES_D.rst
docs/developer_guide/campaigns/2026-05-02/NOTES_E.rst
docs/developer_guide/campaigns/2026-05-02/NOTES_F.rst
docs/developer_guide/campaigns/2026-05-02/NOTES_G.rst
docs/developer_guide/campaigns/2026-05-02/NOTES_H.rst
docs/developer_guide/campaigns/2026-05-02/NOTES_I.rst
docs/developer_guide/campaigns/2026-05-02/NOTES_Installer.rst
docs/developer_guide/campaigns/2026-05-02/index.rst
docs/developer_guide/campaigns/2026-05-02/xtb_step_v1_scope.rst
docs/getting_started/index.rst
docs/user_guide/energy.rst
docs/user_guide/frequencies.rst
docs/user_guide/index.rst
docs/user_guide/methods.rst
docs/user_guide/optimization.rst
docs/user_guide/results.rst
docs/user_guide/solvation.rst
tests/__init__.py
tests/test_xtb_step.py
xtb_step/__init__.py
xtb_step/__main__.py
xtb_step/_version.py
xtb_step/energy.py
xtb_step/energy_parameters.py
xtb_step/energy_step.py
xtb_step/frequencies.py
xtb_step/frequencies_parameters.py
xtb_step/frequencies_step.py
xtb_step/installer.py
xtb_step/metadata.py
xtb_step/optimization.py
xtb_step/optimization_parameters.py
xtb_step/optimization_step.py
xtb_step/substep.py
xtb_step/tk_energy.py
xtb_step/tk_frequencies.py
xtb_step/tk_optimization.py
xtb_step/tk_xtb.py
xtb_step/xtb.py
xtb_step/xtb_step.py
xtb_step.egg-info/PKG-INFO
xtb_step.egg-info/SOURCES.txt
xtb_step.egg-info/dependency_links.txt
xtb_step.egg-info/entry_points.txt
xtb_step.egg-info/requires.txt
xtb_step.egg-info/top_level.txt
xtb_step.egg-info/zip-safe
xtb_step/data/properties.csv
xtb_step/data/references.bib
xtb_step/data/seamm-xtb.yml
xtb_step/data/xtb.ini