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
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