search

theochem / iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.
https://iodata.readthedocs.io/
GNU Lesser General Public License v3.0
133 stars 46 forks source link
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

readme

IOData

pytest release sphinx CodeFactor codecov DeepSource DeepSource PyPI Version License

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.

Installation

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

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 and Code of Conduct for more details.