LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
versioneer.py
qcengine/__init__.py
qcengine/__main__.py
qcengine/_version.py
qcengine/cli.py
qcengine/compute.py
qcengine/config.py
qcengine/exceptions.py
qcengine/extras.py
qcengine/mdi_server.py
qcengine/stock_mols.py
qcengine/testing.py
qcengine/units.py
qcengine/util.py
qcengine.egg-info/PKG-INFO
qcengine.egg-info/SOURCES.txt
qcengine.egg-info/dependency_links.txt
qcengine.egg-info/entry_points.txt
qcengine.egg-info/not-zip-safe
qcengine.egg-info/requires.txt
qcengine.egg-info/top_level.txt
qcengine/procedures/__init__.py
qcengine/procedures/base.py
qcengine/procedures/berny.py
qcengine/procedures/geometric.py
qcengine/procedures/model.py
qcengine/procedures/optking.py
qcengine/procedures/qcmanybody.py
qcengine/procedures/torsiondrive.py
qcengine/procedures/nwchem_opt/__init__.py
qcengine/procedures/nwchem_opt/harvester.py
qcengine/programs/__init__.py
qcengine/programs/adcc.py
qcengine/programs/aimnet2.py
qcengine/programs/base.py
qcengine/programs/dftd3.py
qcengine/programs/dftd_ng.py
qcengine/programs/empirical_dispersion_resources.py
qcengine/programs/gcp.py
qcengine/programs/mace.py
qcengine/programs/model.py
qcengine/programs/molpro.py
qcengine/programs/mopac.py
qcengine/programs/mp2d.py
qcengine/programs/mrchem.py
qcengine/programs/openmm.py
qcengine/programs/psi4.py
qcengine/programs/qchem.py
qcengine/programs/qcore.py
qcengine/programs/qcvar_identities_resources.py
qcengine/programs/rdkit.py
qcengine/programs/terachem.py
qcengine/programs/terachem_frontend.py
qcengine/programs/terachem_pbs.py
qcengine/programs/torchani.py
qcengine/programs/xtb.py
qcengine/programs/cfour/__init__.py
qcengine/programs/cfour/germinate.py
qcengine/programs/cfour/harvester.py
qcengine/programs/cfour/keywords.py
qcengine/programs/cfour/runner.py
qcengine/programs/gamess/__init__.py
qcengine/programs/gamess/germinate.py
qcengine/programs/gamess/harvester.py
qcengine/programs/gamess/keywords.py
qcengine/programs/gamess/runner.py
qcengine/programs/nwchem/__init__.py
qcengine/programs/nwchem/errors.py
qcengine/programs/nwchem/germinate.py
qcengine/programs/nwchem/harvester.py
qcengine/programs/nwchem/keywords.py
qcengine/programs/nwchem/runner.py
qcengine/programs/tests/__init__.py
qcengine/programs/tests/standard_suite_contracts.py
qcengine/programs/tests/standard_suite_ref.py
qcengine/programs/tests/standard_suite_runner.py
qcengine/programs/tests/test_adcc.py
qcengine/programs/tests/test_alignment.py
qcengine/programs/tests/test_canonical_config.py
qcengine/programs/tests/test_canonical_fields.py
qcengine/programs/tests/test_dftd3_mp2d.py
qcengine/programs/tests/test_dftd4.py
qcengine/programs/tests/test_ghost.py
qcengine/programs/tests/test_molpro.py
qcengine/programs/tests/test_mrchem.py
qcengine/programs/tests/test_nwchem.py
qcengine/programs/tests/test_programs.py
qcengine/programs/tests/test_qchem.py
qcengine/programs/tests/test_qcore.py
qcengine/programs/tests/test_sdftd3.py
qcengine/programs/tests/test_standard_suite.py
qcengine/programs/tests/test_standard_suite_ccsd(t).py
qcengine/programs/tests/test_standard_suite_hf.py
qcengine/programs/tests/test_terachem.py
qcengine/programs/tests/test_terachem_pbs.py
qcengine/programs/tests/test_turbomole.py
qcengine/programs/tests/test_xtb.py
qcengine/programs/turbomole/__init__.py
qcengine/programs/turbomole/define.py
qcengine/programs/turbomole/harvester.py
qcengine/programs/turbomole/methods.py
qcengine/programs/turbomole/runner.py
qcengine/programs/util/__init__.py
qcengine/programs/util/ao_reordering.py
qcengine/programs/util/hessparse.py
qcengine/programs/util/pdict.py
qcengine/tests/__init__.py
qcengine/tests/test_cli.py
qcengine/tests/test_config.py
qcengine/tests/test_harness_canonical.py
qcengine/tests/test_mdi.py
qcengine/tests/test_procedures.py
qcengine/tests/test_program_utils.py
qcengine/tests/test_qcmanybody.py
qcengine/tests/test_utils.py