[cclib-users] ANN: cclib 0.8 beta now available for download

[Noel O'B. <bao...@gm...>]

Dear cclib users,

The beta version of cclib 0.8 is now available for download from our
project page at:
http://sourceforge.net/project/showfiles.php?group_id=161285&package_id=181681&release_id=546598

The website is currently being updated for this release.

The changelog is as follows:

Features:
	* New parser: cclib can now parse Molpro files
	* Separation of parser and data objects: Parsed data is now returned
	as a ccData object that can be pickled, and converted to and from JSON
	* Parsers: multiple files can be parsed with one parse command
	* NumPy support: Dropped Numeric support in favour of NumPy
	* API addition: 'charge' for molecular charge
	* API addition: 'mult' for spin multiplicity
	* API addition: 'atombasis' for indices of atom orbitals on each atom
	* API addition: 'nocoeffs' for Natural Orbital (NO) coefficients
	* GAMESS-US parser: added 'etoscs' (CIS calculations)
	* Jaguar parser: added 'mpenergies' (LMP2 calcualtions)
	* Jaguar parser: added 'etenergies' and 'etoscs' (CIS calculations)
	* New method: Lowdin Population Analysis (LPA)
	* Tests: unittests can be run from the Python interpreter, and for
	a single parser; the number of "passed" tests is also counted and shown

Bugfixes:
	* Several parsing errors were fixed
	* Fixed some methods to work with different numbers of alpha and beta
	MO coefficients in mocoeffs (MPA, CSPA, OPA)

Regards,
    Noel on behalf of the cclib development team