LICENSE.md
MANIFEST.in
README.rst
pyproject.toml
setup.cfg
setup.py
src/qmflows/__init__.py
src/qmflows/_init_utils.py
src/qmflows/_logger.py
src/qmflows/_settings.py
src/qmflows/_version.py
src/qmflows/_version_info.py
src/qmflows/backports.py
src/qmflows/common.py
src/qmflows/cp2k_utils.py
src/qmflows/fileFunctions.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/_deprecations.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.py
src/qmflows/packages/_cp2k_mm.py
src/qmflows/packages/_orca.py
src/qmflows/packages/_package_wrapper.py
src/qmflows/packages/_packages.py
src/qmflows/packages/_scm.py
src/qmflows/packages/_serializer.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/_cp2k_basis_parser.py
src/qmflows/parsers/_cp2k_orbital_parser.py
src/qmflows/parsers/_generic.py
src/qmflows/parsers/_xyz.py
src/qmflows/parsers/adf.py
src/qmflows/parsers/adf_parser.py
src/qmflows/parsers/cp2KParser.py
src/qmflows/parsers/cp2k.py
src/qmflows/parsers/generic_parsers.py
src/qmflows/parsers/orca.py
src/qmflows/parsers/orca_parser.py
src/qmflows/parsers/parser.py
src/qmflows/parsers/utils.py
src/qmflows/parsers/xyzParser.py
src/qmflows/templates/__init__.py
src/qmflows/templates/_templates.py
src/qmflows/templates/templates.py