Releases · cclib/cclib

Major changes since cclib 1.3

New attribute nooccnos for natural orbital occupation numbers (GAMESS, GAMESS-UK, Gaussian)
Add ability to read XYZ files with ccget (OpenBabel is needed)
Improve parsing atomic and molecular orbitals (Molpro, Psi)
Improve parsing TDDFT transitions (QChem)
Bugfixes, thanks to Ben Albrecht, Clyde Fare, Felix Plasser, Axel Schild and others

Major changes since cclib-v1.2

New parser: cclib can now parse NWChem files
New parser: cclib can now parse Psi (versions 3 and 4) files
New parser: cclib can now parse QChem files (by Eric Berquist)
New method: Nuclear (currently calculates the repulsion energy)
Handle Gaussian basis set output with GFPRINT keyword
Add --verbose and --future options to ccget and parsers
Many bugfixes, thanks to Martin Rahm, Russell Johnson (NIST), May A. and Matt Ernst

This is the beta release before v1.3

Major changes since cclib 1.1

Move project to github
Transition to Python 3 (Python 2.7 will still work)
Add a multifile mode to ccget script
Extract vibrational displacements for ORCA
Extract natural atom charges for Gaussian (Fedor Zhuravlev)
Updated test files to ADF2013.01, GAMESS-US 2012, Gaussian09, Molpro 2012 and ORCA 3.0.1
Many bugfixes, thanks to Scott McKechnie, Tamilmani S, Melchor Sanchez, Clyde Fare, Julien Idé and Andrew Warden

This is the beta release before v1.2

Major changes since cclib-1.0.1

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)
Many bugfixes, thanks to Björn Dahlgren, Jerome Kieffer, Pavel Solntsev, Chengju Wang and Björn Baumeier

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