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 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/getting_started/images/zenodo.png
docs/getting_started/tutorials/index.rst
docs/getting_started/tutorials/tutorial_1.rst
docs/getting_started/tutorials/images_1/EmptySEAMMWindow.png
docs/getting_started/tutorials/images_1/FHIaimsDialog.png
docs/getting_started/tutorials/images_1/FHIaimsFlowchart.png
docs/getting_started/tutorials/images_1/FHIaimsOptimizationDialog.png
docs/getting_started/tutorials/images_1/FHIaimsSubflowchart.png
docs/getting_started/tutorials/images_1/FHIaims_output.png
docs/getting_started/tutorials/images_1/SEAMMWindow_BuildingExpanded.png
docs/getting_started/tutorials/images_1/SEAMMWindow_DeleteStep.png
docs/getting_started/tutorials/images_1/SEAMMWindow_FromSMILES.png
docs/getting_started/tutorials/images_1/SEAMMWindow_FromSMILESDialog.png
docs/getting_started/tutorials/images_1/SEAMMWindow_FromSMILESDialog2.png
docs/getting_started/tutorials/images_1/SEAMMWindow_RunDialog.png
docs/getting_started/tutorials/images_1/dashboard_login.png
docs/user_guide/index.rst
fhi_aims_step/__init__.py
fhi_aims_step/_version.py
fhi_aims_step/energy.py
fhi_aims_step/energy_parameters.py
fhi_aims_step/energy_step.py
fhi_aims_step/fhi_aims.py
fhi_aims_step/fhi_aims_parameters.py
fhi_aims_step/fhi_aims_step.py
fhi_aims_step/metadata.py
fhi_aims_step/optimization.py
fhi_aims_step/optimization_parameters.py
fhi_aims_step/optimization_step.py
fhi_aims_step/substep.py
fhi_aims_step/tk_energy.py
fhi_aims_step/tk_fhi_aims.py
fhi_aims_step/tk_optimization.py
fhi_aims_step.egg-info/PKG-INFO
fhi_aims_step.egg-info/SOURCES.txt
fhi_aims_step.egg-info/dependency_links.txt
fhi_aims_step.egg-info/entry_points.txt
fhi_aims_step.egg-info/requires.txt
fhi_aims_step.egg-info/top_level.txt
fhi_aims_step.egg-info/zip-safe
fhi_aims_step/data/configuration.txt
fhi_aims_step/data/fhi-aims.ini
fhi_aims_step/data/properties.csv
fhi_aims_step/data/references.bib
tests/__init__.py
tests/test_fhi_aims_step.py