[cclib-devel] cclib 1.1 is released

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

Hello all,

cclib 1.1 is now available for download from http://cclib.sf.net (or
directly at https://sourceforge.net/projects/cclib/files/cclib/cclib-1.1/).
This contains a number of new features as well as several improvements
to the parsers. All users are recommended to upgrade to version 1.1.

Note that this will be the last release in the Python 2 series, as we
plan to move to Python 3.

Changes since cclib-1.0.1:

Features:
    * Add progress info for all parsers
    * Support ONIOM calculations in Gaussian (Karen Hemelsoet)
    * New attribute atomcharges extracts Mulliken and Lowdin atomic
    charges if present
    * New attribute atomspins extracts Mulliken and Lowdin atomic spin
    densities if present
    * New thermodynamic attributes: freeenergy, temperature, enthalpy
    (Edward Holland)
    * Extract PES information: scanenergies, scancoords, scanparm,
scannames (Edward Holland)

Bugfixes:
    * Handle coupled cluster energies in Gaussian 09 (Björn Dahlgren)
    * Vibrational displacement vectors missing for Gaussian 09 (Björn
    Dahlgren)
    * Fix problem parsing vibrational frequencies in some GAMESS-US files
    * Fix missing final scfenergy in ADF geometry optimisations
    * Fix missing final scfenergy for ORCA where a specific number of SCF
    cycles has been specified
    * ORCA scfenergies not parsed if COSMO solvent effects included
    * Allow spin unrestricted calculations to use the fragment MO overlaps
    correctly for the MPA and CDA calculations
    * Handle Gaussian MO energies that are printed as a row of asterisks
    (Jerome Kieffer)
    * Add more explicit license notices, and allow LGPL versions after 2.1
    * Support Firefly calculations where nmo != nbasis (Pavel Solntsev)
    * Fix problem parsing vibrational frequency information in recent
    GAMESS (US) files (Chengju Wang)
    * Apply patch from Chengju Wang to handle GAMESS calculations with more
    than 99 atoms
    * Handle Gaussian files with more than 99 atoms having pseudopotentials
    (Björn Baumeier)

Regards,
   Noel, Adam, Karol