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Sync with minimal repo setup guide in .github
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.pre-commit-config.yaml

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rev: v4.6.0
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hooks:
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- id: check-added-large-files
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args: ["--maxkb=100"]
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- id: check-ast
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- id: check-case-conflict
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- id: check-executables-have-shebangs
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- id: check-json
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- id: check-yaml
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- id: check-merge-conflict
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- id: check-symlinks
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- id: check-toml
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- id: check-vcs-permalinks
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- id: check-yaml
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- id: debug-statements
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- id: detect-private-key
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- id: destroyed-symlinks
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rev: v1.5.5
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hooks:
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- id: remove-crlf
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exclude_types: [binary]
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- repo: https://github.com/python-jsonschema/check-jsonschema
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rev: 0.28.5
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hooks:
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- id: check-github-workflows
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- repo: https://github.com/astral-sh/ruff-pre-commit
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rev: v0.4.8
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rev: v0.4.9
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hooks:
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- id: ruff-format
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- id: ruff

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README.rst

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IOData is a HORTON 3 module for input/output of quantum chemistry file formats.
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Documentation is here: https://iodata.readthedocs.io/ or https://iodata.qcdevs.org/
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Citation
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--------
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Cools‐Ceuppens, V. Chuiko, E. Vohringer‐Martinez,P. W. Ayers, F. Heidar‐Zadeh,
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`J Comput Chem. 2021; 42: 458– 464 <https://doi.org/10.1002/jcc.26468>`__.
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Installation
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------------
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See https://iodata.readthedocs.io/en/latest/install.html for full details.
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Contributing
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------------
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We welcome contributions of all kinds,
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such as new features, improvements, bug fixes, clarification of documentation, and so on.
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Please read our `Contributor Guide`_ and `Code of Conduct`_ for more details.
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.. |pytest| image:: https://github.com/theochem/iodata/actions/workflows/pytest.yaml/badge.svg
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:target: https://github.com/theochem/iodata/actions/workflows/pytest.yaml
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.. |release| image:: https://github.com/theochem/iodata/actions/workflows/release.yaml/badge.svg
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.. |PyPI| image:: https://img.shields.io/pypi/v/qc-iodata.svg
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:target: https://pypi.python.org/pypi/qc-iodata/
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.. _virtual environment: https://docs.python.org/3/tutorial/venv.html
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.. _Contributor Guide: https://github.com/theochem/.github/blob/main/CONTRIBUTING.md
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.. _Code of Conduct: https://github.com/theochem/.github/blob/main/CODE_OF_CONDUCT.md

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