LICENSE.md
README.rst
setup.cfg
setup.py
src/qmflows/__init__.py
src/qmflows/__version__.py
src/qmflows/_init_utils.py
src/qmflows/backports.py
src/qmflows/common.py
src/qmflows/cp2k_utils.py
src/qmflows/fileFunctions.py
src/qmflows/logger.py
src/qmflows/py.typed
src/qmflows/settings.py
src/qmflows/test_utils.py
src/qmflows/type_hints.py
src/qmflows/utils.py
src/qmflows/warnings_qmflows.py
src/qmflows/yaml_utils.py
src/qmflows.egg-info/PKG-INFO
src/qmflows.egg-info/SOURCES.txt
src/qmflows.egg-info/dependency_links.txt
src/qmflows.egg-info/requires.txt
src/qmflows.egg-info/top_level.txt
src/qmflows/components/__init__.py
src/qmflows/components/operations.py
src/qmflows/components/reactivity.py
src/qmflows/data/__init__.py
src/qmflows/data/dictionaries/__init__.py
src/qmflows/data/dictionaries/generic2ADF.yaml
src/qmflows/data/dictionaries/generic2CP2K.yaml
src/qmflows/data/dictionaries/generic2CP2KMM.yaml
src/qmflows/data/dictionaries/generic2DFTB.yaml
src/qmflows/data/dictionaries/generic2ORCA.yaml
src/qmflows/data/dictionaries/generic2PackageWrapper.yaml
src/qmflows/data/dictionaries/propertiesADF.yaml
src/qmflows/data/dictionaries/propertiesCP2K.yaml
src/qmflows/data/dictionaries/propertiesCP2KMM.yaml
src/qmflows/data/dictionaries/propertiesDFTB.yaml
src/qmflows/data/dictionaries/propertiesORCA.yaml
src/qmflows/data/dictionaries/propertiesPackageWrapper.yaml
src/qmflows/examples/__init__.py
src/qmflows/examples/Conditional_workflows/__init__.py
src/qmflows/examples/Conditional_workflows/calc_freqs.py
src/qmflows/examples/Constrained_and_TS_optimizations/H2O2_TS.py
src/qmflows/examples/Constrained_and_TS_optimizations/__init__.py
src/qmflows/examples/Constrained_and_TS_optimizations/generic_constraints.py
src/qmflows/examples/Constrained_and_TS_optimizations/partial_geometry_opt.py
src/qmflows/packages/SCM.py
src/qmflows/packages/__init__.py
src/qmflows/packages/cp2k_mm.py
src/qmflows/packages/cp2k_package.py
src/qmflows/packages/orca.py
src/qmflows/packages/package_wrapper.py
src/qmflows/packages/packages.py
src/qmflows/packages/serializer.py
src/qmflows/parsers/__init__.py
src/qmflows/parsers/adf_parser.py
src/qmflows/parsers/cp2KParser.py
src/qmflows/parsers/generic_parsers.py
src/qmflows/parsers/orca_parser.py
src/qmflows/parsers/parser.py
src/qmflows/parsers/xyzParser.py
src/qmflows/templates/__init__.py
src/qmflows/templates/templates.py
test/test_adf_mock.py
test/test_adf_parser.py
test/test_backports.py
test/test_cp2k_mm_mock.py
test/test_cp2k_mock.py
test/test_cp2k_parser.py
test/test_cp2k_utils.py
test/test_dftb_mock.py
test/test_mock_operations.py
test/test_molecule.py
test/test_mypy.py
test/test_orca_mock.py
test/test_orca_parser.py
test/test_overlay.py
test/test_rdkit.py
test/test_reactivity.py
test/test_runner.py
test/test_special_keywords.py
test/test_sphinx.py
test/test_templates.py
test/test_utils.py
test/test_warnings.py
test/test_xyz_parser.py
test/test_yaml_settings.py