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.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/getting_started/index.rst
docs/user_guide/index.rst
gaussian_step/__init__.py
gaussian_step/_version.py
gaussian_step/energy.py
gaussian_step/energy_parameters.py
gaussian_step/energy_step.py
gaussian_step/gaussian.py
gaussian_step/gaussian_parameters.py
gaussian_step/gaussian_step.py
gaussian_step/metadata.py
gaussian_step/optimization.py
gaussian_step/optimization_parameters.py
gaussian_step/optimization_step.py
gaussian_step/tk_energy.py
gaussian_step/tk_gaussian.py
gaussian_step/tk_optimization.py
gaussian_step.egg-info/PKG-INFO
gaussian_step.egg-info/SOURCES.txt
gaussian_step.egg-info/dependency_links.txt
gaussian_step.egg-info/entry_points.txt
gaussian_step.egg-info/requires.txt
gaussian_step.egg-info/top_level.txt
gaussian_step.egg-info/zip-safe
gaussian_step/data/references.bib
tests/__init__.py
tests/test_gaussian_step.py