/cclib

Parsers and algorithms for computational chemistry logfiles

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

cclib

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 https://cclib.github.io. There is a mailing list for questions at https://groups.google.com/g/cclib.