[cclib-users] cclib v1.3b released

[Adam T. <ate...@gm...>]

On behalf of the cclib development team, we are pleased to announce the
release of cclib 1.3b, which is now available for download from
http://cclib.github.io. This version includes three new parsers (for
NWchem, Psi and QChem), as well as a number of bug fixes and improvements
(see below).

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, Firefly, GAMESS (US), GAMESS-UK, Gaussian,
Jaguar, Molpro, NWChem, ORCA, Psi and QChem.

Among other data, cclib extracts:

    * coordinates and energies
    * information about geometry optimization
    * atomic orbital information
    * molecular orbital information
    * information on vibrational modes
    * the results of a TD-DFT calculation
    * charges and mutlipole moments

(For a complete list see http://cclib.github.io/data.html).

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

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

(For a complete list see http://cclib.github.io/methods.html).

For information on how to use cclib, see
      http://cclib.github.io/tutorial.html

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

If your published work uses cclib, please support its development by citing
the following article:
    N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for
package-independent computational chemistry algorithms, J. Comp. Chem. 29
(5), 839-845 (2008).


Regards,

 The cclib development team

——-

Major changes since cclib 1.2:

Features:
* New parser: cclib can now parse NWChem files
* New parser: cclib can now parse Psi (versions 3 and 4) files
* New parser: cclib can now parse QChem files (by Eric Berquist)
    * Replace PC-GAMESS tests with Firefly versions
    * Many bugfixes, thanks to Martin Rahm, Russell Johnson, Matt Ernst and
others