[cclib-devel] cclib v1.4 released

[Karol L. <kar...@gm...>]

Hello cclib users and devs,

On behalf of the cclib development team, we are pleased to announce the
release of cclib 1.4, which is now available for download from
http://cclib.github.io. This is a major update to version 1.3.1 that
includes new parsers and attributes, as well as many bug fixes and small
improvements.

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, DALTON, 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)
You can also specifically reference this version of cclib as:
    Eric Berquist, Karol M. Langner, Noel M. O'Boyle, and Adam L.
Tenderholt. Release of cclib version 1.4. 2016.
http://dx.doi.org/10.5281/zenodo.50324

Regards,
The cclib development team

———

Summary of changes since cclib 1.3.1:
    * New parser: cclib can now parse DALTON files
    * New parser: cclib can now parse ORCA files
    * New attribute optstatus for status during geometry optimizations and
scans
    * Improvements to the unit test and regression suites
    * Support for Python 3.5
    * Many bugfixes and patches thanks to Sagar Gaur, mwykes, Martin Peeks
and others