parsers and algorithms for computational chemistry

computational-chemistry, hacktoberfest, python, quantum-chemistry
pip install cclib==2.0a1



IMPORTANT for upcoming 2.0 release We are preparing for the 2.0 release now that 1.8.1 is done. Although most of the new features are on the unstable main branch, we will now be making some breaking changes to the default master branch. See #1395 for more information.

  • If you choose to follow main, we reserve the right to rewrite history until the final v2.0 tag is created, after which main will replace master as the default branch.
  • We do not expect to make any further tagged or versioned releases on the master branch.
  • This message will disappear when the final release of 2.0, after any alphas/release candidates/etc. is made.

DOI PyPI version GitHub release build status license

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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 There is a mailing list for questions at