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Dependencies
- filelock
- h5py
- more-itertools
- noodles >=0.3.3
- numpy <2,>=1.21
- packaging >=1.16.8
- pandas
- plams ==1.5.1
- pyparsing !=3.0.0,<3.1.0
- pyyaml >=5.1
20 optional dependencies
- assertionlib[test-no-optional]
- flake8[lint]
- flake8-pyproject[lint]
- jupyter[doc]
- mypy[lint]
- nbsphinx[doc]
- pandoc[doc]
- pydocstyle[lint]
- pytest[test-no-optional]
- pytest[lint]
- pytest-cov[test-no-optional]
- pytest-mock[test-no-optional]
- qmflows[test]
- rdkit[test]
- sphinx[doc]
- sphinx-autodoc-typehints[doc]
- sphinx-rtd-theme[doc]
- types-pyyaml[lint]
- types-setuptools[lint]
- typing-extensions[test-no-optional]