Parsers and algorithms for computational chemistry logfiles
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 https://github.com/cclib/cclib/issues/1395 for more information.
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.master
branch.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.