Parsers for output files of computational chemistry packages
Description
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.
The goals of cclib are centered around the reuse of data obtained
from these programs and contained in output files, specifically:
- extract (parse) data from the output files generated by multiple programs
- provide a consistent interface to the results of computational chemistry
calculations, particularly those results that are useful for
algorithms or visualization
- facilitate the implementation of algorithms that are not specific to a
particular computational chemistry package
- to maximize interoperability with other open source computational
chemistry and cheminformatic software libraries.
