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/api/interaction_eda_step.backends.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/YYYY-MM-DD/index.rst
docs/getting_started/index.rst
docs/user_guide/index.rst
docs/user_guide/many_body.rst
docs/user_guide/output.rst
docs/user_guide/settings.rst
docs/user_guide/terms.rst
interaction_eda_step/__init__.py
interaction_eda_step/__main__.py
interaction_eda_step/_version.py
interaction_eda_step/fragments.py
interaction_eda_step/installer.py
interaction_eda_step/interaction_eda.py
interaction_eda_step/interaction_eda_parameters.py
interaction_eda_step/interaction_eda_step.py
interaction_eda_step/manybody.py
interaction_eda_step/metadata.py
interaction_eda_step/resolver.py
interaction_eda_step/sizing.py
interaction_eda_step/substep.py
interaction_eda_step/terms.py
interaction_eda_step/tk_interaction_eda.py
interaction_eda_step.egg-info/PKG-INFO
interaction_eda_step.egg-info/SOURCES.txt
interaction_eda_step.egg-info/dependency_links.txt
interaction_eda_step.egg-info/entry_points.txt
interaction_eda_step.egg-info/requires.txt
interaction_eda_step.egg-info/top_level.txt
interaction_eda_step.egg-info/zip-safe
interaction_eda_step/backends/__init__.py
interaction_eda_step/backends/base.py
interaction_eda_step/backends/gpu4pyscf.py
interaction_eda_step/backends/psi4.py
interaction_eda_step/data/basis_functions.json
interaction_eda_step/data/configuration.txt
interaction_eda_step/data/gpu4pyscf.ini
interaction_eda_step/data/gpu4pyscf_eda.py
interaction_eda_step/data/properties.csv
interaction_eda_step/data/psi4_eda.py
interaction_eda_step/data/references.bib
interaction_eda_step/data/seamm-gpu4pyscf.yml
tests/__init__.py
tests/test_backend_gpu4pyscf.py
tests/test_fragments.py
tests/test_gui.py
tests/test_installer.py
tests/test_interaction_eda_step.py
tests/test_manybody.py
tests/test_psi4_driver.py
tests/test_run_path.py
tests/data/anion_validation.extxyz
tests/data/li_ec_wall3.extxyz
tests/data/li_ec_wall3_ref.jsonl
tests/data/li_ec_wall3_uncoupled_ref.jsonl
tests/data/psi4_df_water_dimer.json
tests/data/shellA_dp000.sdf
tests/data/shellA_dp000.xyz
tests/data/shellA_dp000_svd1e-4.jsonl
tests/data/shellA_dp000_uncoupled_ref.jsonl
tests/data/water_dimer.extxyz
tests/data/water_dimer_ref.jsonl