New releases of both of these are now available for download at their respective websites: http://cclib.sf.net and http://gausssum.sf.net. For help, email email@example.com or firstname.lastname@example.org. Here's what's new in these releases:
- 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)
- 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)
- A patch from Thomas Pijper was integrated to enable calculation of Raman intensities (from Raman activity).
- Support has been added for calculating charge density changes for unrestricted calculations (requested by Phil Schauer).
- Blank lines in Groups.txt are now ignored.
- Parser updated to cclib 1.1