[PyMOL] ANN: release of cclib, Python parsers for comp chem

[Noel O'B. <no...@ca...>]

Dear all,

This is a one-off email to announce the release of cclib, which provides
Python parsers for the output of computational chemistry logfiles.

If any users/developers of PyMol would like to extend its functionality
to display the results of computational chemistry calculations, they may
be interested in cclib, which is hosted at http://cclib.sf.net. The
developers of cclib would certainly be interested in fostering a bridge
between cclib and PyMol.

The full announcement email for cclib 0.5b follows:

cclib 0.5b is now available for download from http://cclib.sf.net.

cclib is an open source library, written in Python, for parsing and
interpreting the results of computational chemistry packages. It
currently parses output files from ADF, GAMESS (US), Gaussian, and PC
GAMESS. (Support for Jaguar and GAMESS UK is being added.)

Among other data, cclib extracts:

    * coordinates
    * atomic orbital information
    * molecular orbital information
    * information on vibrational modes
    * the results of a TD-DFT calculation

(For a complete list see
http://cclib.sf.net/wiki/index.php/Parsed_Data).

cclib also provides some calculation methods for interpreting some
electronic properties of molecules using analyses such as:

    * Mulliken population analysis
    * Overlap population analysis
    * Calculation of Mayer's bond orders.

For information on how to use cclib, see
      http://cclib.sf.net/wiki/index.php/Using_cclib.

If you need help, find a bug, want new features or have any questions,
please send an email to our mailing list:
        https://lists.sourceforge.net/lists/listinfo/cclib-users

Regards,

 The cclib development team