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/getting_started/index.rst
docs/user_guide/index.rst
tests/__init__.py
tests/test_torchani_step.py
torchani_step/__init__.py
torchani_step/__main__.py
torchani_step/_version.py
torchani_step/energy.py
torchani_step/energy_parameters.py
torchani_step/energy_step.py
torchani_step/installer.py
torchani_step/metadata.py
torchani_step/optimization.py
torchani_step/optimization_parameters.py
torchani_step/optimization_step.py
torchani_step/tk_energy.py
torchani_step/tk_optimization.py
torchani_step/tk_torchani.py
torchani_step/torchani.py
torchani_step/torchani_parameters.py
torchani_step/torchani_step.py
torchani_step.egg-info/PKG-INFO
torchani_step.egg-info/SOURCES.txt
torchani_step.egg-info/dependency_links.txt
torchani_step.egg-info/entry_points.txt
torchani_step.egg-info/requires.txt
torchani_step.egg-info/top_level.txt
torchani_step.egg-info/zip-safe
torchani_step/data/SEAMM_TorchANI.py_template
torchani_step/data/configuration.txt
torchani_step/data/properties.csv
torchani_step/data/references.bib
torchani_step/data/seamm-torchani.yml
torchani_step/data/torchani.ini