cclib Changelog
What's new in cclib 1.0.1
Feb 14, 2013- Features:
- Add progress info for all parsers
- Support ONIOM calculations in Gaussian
- 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
- Extract PES information: scanenergies, scancoords, scanparm, scannames
- Bugfixes:
- Handle coupled cluster energies in Gaussian 09
- Vibrational displacement vectors missing for Gaussian 09
- 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
- Add more explicit license notices, and allow LGPL versions after 2.1
- Support Firefly calculations where nmo != nbasis
- Fix problem parsing vibrational frequency information in recent GAMESS (US) files
- Apply patch from Chengju Wang to handle GAMESS calculations with more than 99 atoms
- Handle Gaussian files with more than 99 atoms having pseudopotentials
New in cclib 1.0 (Feb 14, 2013)
- Features:
- New attribute atommasses - atomic masses in Dalton
- Added support for Gaussian geometry optimizations that change the number of linearly independent basis functions over the course of the calculation
- Bugfixes:
- Handle triplet PM3 calculations in Gaussian03
- Some Gaussian09 calculations were missing atomnos
- Handle multiple pseudopotentials in Gaussian03
- Handle Gaussian calculations with >999 basis functions
- ADF versions > 2007 no longer print overlap info by default
- Handle parsing Firefly calculations that fail
- Fix parsing of ORCA calculation