Metadata-Version: 2.4
Name: qc-iodata
Version: 1.0.1
Summary: Python Input and Output Library for Quantum Chemistry
Author-email: HORTON-ChemTools Dev Team <horton.chemtools@gmail.com>
License-Expression: GPL-3.0-or-later
Project-URL: Documentation, https://iodata.readthedocs.io/en/latest/
Project-URL: Issues, https://github.com/theochem/iodata/issues/
Project-URL: Source, https://github.com/theochem/iodata/
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Topic :: File Formats
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE.txt
Requires-Dist: numpy>=1.26.4
Requires-Dist: scipy>=1.13.1
Requires-Dist: attrs>=21.3.0
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Dynamic: license-file

# IOData

[![pytest](https://github.com/theochem/iodata/actions/workflows/pytest.yaml/badge.svg)](https://github.com/theochem/iodata/actions/workflows/pytest.yaml)
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![License](https://img.shields.io/github/license/theochem/iodata)

## About

IOData is a HORTON 3 module for input/output of quantum chemistry file
formats. Documentation is here: <https://iodata.readthedocs.io/> or
<https://iodata.qcdevs.org/>

## Citation

Please use the following citation in any publication using IOData
library:

> **\"IOData: A python library for reading, writing, and converting
> computational chemistry file formats and generating input files.\"**,
> T. Verstraelen, W. Adams, L. Pujal, A. Tehrani, B. D. Kelly,
> L. Macaya, F. Meng, M. Richer, R. Hernandez‐Esparza, X. D. Yang, M. Chan,
> T. D. Kim, M. Cools‐Ceuppens, V. Chuiko, E. Vohringer‐Martinez,
> P. W. Ayers, F. Heidar‐Zadeh,
> [J Comput. Chem. 2021, 42(6), 458--464](https://doi.org/10.1002/jcc.26468).

## Installation

In anticipation of the 1.0 release of IOData, install the latest
pre-release as follows:

```bash
python -m pip install qc-iodata
```

Note that there may still be a few API changes between the pre-release
1.0.0a4 and the upcoming stable release 1.0.0.

See <https://iodata.readthedocs.io/en/latest/install.html> for full details.

## Contributing

We welcome contributions of all kinds, such as new features,
improvements, bug fixes, and documentation clarifications. Please read
our [Contributor Guide](https://iodata.qcdevs.org/contributing.html) and
[Code of Conduct](https://github.com/theochem/.github/blob/main/CODE_OF_CONDUCT.md)
for more details.
