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IOData\n\n[![pytest](https://github.com/theochem/iodata/actions/workflows/pytest.yaml/badge.svg)](https://github.com/theochem/iodata/actions/workflows/pytest.yaml)\n[![release](https://github.com/theochem/iodata/actions/workflows/release.yaml/badge.svg)](https://github.com/theochem/iodata/actions/workflows/release.yaml)\n[![sphinx](https://github.com/theochem/iodata/actions/workflows/sphinx.yaml/badge.svg)](https://github.com/theochem/iodata/actions/workflows/sphinx.yaml)\n[![CodeFactor](https://www.codefactor.io/repository/github/theochem/iodata/badge)](https://www.codefactor.io/repository/github/theochem/iodata)\n[![codecov](https://codecov.io/gh/theochem/iodata/graph/badge.svg?token=QPUfAWj7vf)](https://codecov.io/gh/theochem/iodata)\n[![DeepSource](https://app.deepsource.com/gh/theochem/iodata.svg/?label=code+coverage\u0026show_trend=true\u0026token=oojwgNPm16rkx3ce1xficg46)](https://app.deepsource.com/gh/theochem/iodata/)\n[![DeepSource](https://app.deepsource.com/gh/theochem/iodata.svg/?label=active+issues\u0026show_trend=true\u0026token=oojwgNPm16rkx3ce1xficg46)](https://app.deepsource.com/gh/theochem/iodata/)\n[![PyPI](https://img.shields.io/pypi/v/qc-iodata.svg)](https://pypi.python.org/pypi/qc-iodata/)\n![Version](https://img.shields.io/pypi/pyversions/qc-iodata.svg)\n![License](https://img.shields.io/github/license/theochem/iodata)\n\n## About\n\nIOData is a HORTON 3 module for input/output of quantum chemistry file\nformats. Documentation is here: \u003chttps://iodata.readthedocs.io/\u003e or\n\u003chttps://iodata.qcdevs.org/\u003e\n\n## Citation\n\nPlease use the following citation in any publication using IOData\nlibrary:\n\n\u003e **\\\"IOData: A python library for reading, writing, and converting\n\u003e computational chemistry file formats and generating input files.\\\"**,\n\u003e T. Verstraelen, W. Adams, L. Pujal, A. Tehrani, B. D. Kelly,\n\u003e L. Macaya, F. Meng, M. Richer, R. Hernandez‐Esparza, X. D. Yang, M. Chan,\n\u003e T. D. Kim, M. Cools‐Ceuppens, V. Chuiko, E. Vohringer‐Martinez,\n\u003e P. W. Ayers, F. Heidar‐Zadeh,\n\u003e [J Comput. Chem. 2021, 42(6), 458--464](https://doi.org/10.1002/jcc.26468).\n\n## Installation\n\nIn anticipation of the 1.0 release of IOData, install the latest\npre-release as follows:\n\n```bash\npython -m pip install qc-iodata\n```\n\nNote that there may still be a few API changes between the pre-release\n1.0.0a4 and the upcoming stable release 1.0.0.\n\nSee \u003chttps://iodata.readthedocs.io/en/latest/install.html\u003e for full details.\n\n## Contributing\n\nWe welcome contributions of all kinds, such as new features,\nimprovements, bug fixes, and documentation clarifications. Please read\nour [Contributor Guide](https://iodata.qcdevs.org/contributing.html) and\n[Code of Conduct](https://github.com/theochem/.github/blob/main/CODE_OF_CONDUCT.md)\nfor more details.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fiodata","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftheochem%2Fiodata","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fiodata/lists"}