[cclib-users] Announcement of cclib 1.2b

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

On behalf of the cclib development team, I am pleased to announce the
release of cclib 1.2b, which is now available for download from
http://cclib.github.io. This beta version marks the first release to target
Python 3, and includes several new features and bug fixes (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 and ORCA.

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

(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 1.1:

    * Move project to github
    * Transition to Python 3 (Python 2.7 will still work)
    * Add a multifile mode to ccget script
    * Extract vibrational displacements for ORCA
    * Extract natural atom charges for Gaussian (Fedor Zhuravlev)
    * Updated test file versions to ADF2013.01, GAMESS-US 2012, Gaussian09,
Molpro 2012 and ORCA 3.0.1
    * Many bugfixes, thanks to Scott McKechnie, Tamilmani S, Melchor
Sanchez, Clyde Fare, Julien Idé and Andrew Warden