https://github.com/theochem/iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.
https://github.com/theochem/iodata

computational-biology computational-chemistry computational-physics data-parsing file-conversion file-converter file-format-converter file-format-library file-formats input-output json-schema molecular-dynamics molecular-dynamics-simulation molecular-electronic-structure molecular-mechanics molecular-simulation quantum-chemistry quantum-chemistry-packages quantum-chemistry-programs theoretical-chemistry

Last synced: 3 months ago
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Python library for reading, writing, and converting computational chemistry file formats and generating input files.

• Host: GitHub
• URL: https://github.com/theochem/iodata
• Owner: theochem
• License: lgpl-3.0
• Created: 2017-08-13T16:24:39.000Z (over 8 years ago)
• Default Branch: main
• Last Pushed: 2025-06-05T15:55:35.000Z (7 months ago)
• Last Synced: 2025-10-06T17:02:41.439Z (3 months ago)
• Topics: computational-biology, computational-chemistry, computational-physics, data-parsing, file-conversion, file-converter, file-format-converter, file-format-library, file-formats, input-output, json-schema, molecular-dynamics, molecular-dynamics-simulation, molecular-electronic-structure, molecular-mechanics, molecular-simulation, quantum-chemistry, quantum-chemistry-packages, quantum-chemistry-programs, theoretical-chemistry
• Language: Python
• Homepage: https://iodata.readthedocs.io/
• Size: 5.08 MB
• Stars: 137
• Watchers: 8
• Forks: 47
• Open Issues: 35
• Metadata Files:
  • Readme: README.md
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE.txt
  • Code of conduct: docs/code_of_conduct.rst

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• awesome-python-chemistry - IoData - File parser/converter for QM, MD and plane-wave DFT programs. (Simulations)

README

          
# IOData

[![pytest](https://github.com/theochem/iodata/actions/workflows/pytest.yaml/badge.svg)](https://github.com/theochem/iodata/actions/workflows/pytest.yaml)

[![release](https://github.com/theochem/iodata/actions/workflows/release.yaml/badge.svg)](https://github.com/theochem/iodata/actions/workflows/release.yaml)

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[![CodeFactor](https://www.codefactor.io/repository/github/theochem/iodata/badge)](https://www.codefactor.io/repository/github/theochem/iodata)

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[![PyPI](https://img.shields.io/pypi/v/qc-iodata.svg)](https://pypi.python.org/pypi/qc-iodata/)

![Version](https://img.shields.io/pypi/pyversions/qc-iodata.svg)

![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:  or

## 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  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.