https://github.com/cclib/cclib

Parsers and algorithms for computational chemistry logfiles
https://github.com/cclib/cclib

computational-chemistry hacktoberfest python quantum-chemistry

Last synced: 2 months ago
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Parsers and algorithms for computational chemistry logfiles

• Host: GitHub
• URL: https://github.com/cclib/cclib
• Owner: cclib
• License: bsd-3-clause
• Created: 2013-12-29T20:59:14.000Z (over 10 years ago)
• Default Branch: master
• Last Pushed: 2024-04-30T18:49:50.000Z (2 months ago)
• Last Synced: 2024-05-01T02:23:07.088Z (2 months ago)
• Topics: computational-chemistry, hacktoberfest, python, quantum-chemistry
• Language: Python
• Homepage: https://cclib.github.io/
• Size: 73.5 MB
• Stars: 312
• Watchers: 20
• Forks: 159
• Open Issues: 174
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Lists

• awesome-cheminformatics - cclib - Parsers and algorithms for computational chemistry logfiles. (Libraries / Molecular Dynamics)

README

        
### cclib

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.8280878.svg)](https://doi.org/10.5281/zenodo.8280878)

[![PyPI version](http://img.shields.io/pypi/v/cclib.svg?style=flat)](https://pypi.python.org/pypi/cclib)

[![GitHub release](https://img.shields.io/github/release/cclib/cclib.svg?style=flat)](https://github.com/cclib/cclib/releases)

[![build status](https://github.com/cclib/cclib/actions/workflows/cclib_pytest.yml/badge.svg?branch=master)](https://github.com/cclib/cclib/actions/workflows/cclib_pytest.yml)

[![license](http://img.shields.io/badge/license-BSD-blue.svg?style=flat)](https://github.com/cclib/cclib/blob/master/LICENSE)



cclib is a Python library that provides parsers for output files of computational chemistry packages. It also provides a platform for computational chemists to implement algorithms in a platform-independent way.

For more information, go to [https://cclib.github.io](https://cclib.github.io). There is a mailing list for questions at https://groups.google.com/g/cclib.