Tuesday, 6 May 2014

cclib 1.2 now available

On behalf of the cclib development team (namely Karol Langner and Adam Tenderholt who did all the work), I am pleased to announce the release of cclib 1.2, which is now available for download. This version marks the first stable release to target Python 3, and includes several new features and bug fixes (see below).

cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro and ORCA.

Among other data, cclib extracts:
  • coordinates and energies
  • information about geometry optimization
  • atomic orbital information
  • molecular orbital information
  • information on vibrational modes
  • the results of a TD-DFT calculation

cclib also provides some calculation methods for interpreting the electronic properties of molecules using analyses such as:
  • Mulliken and Lowdin population analyses
  • Overlap population analysis
  • Calculation of Mayer's bond orders

For information on how to use cclib, see the tutorial. If you need help, find a bug, want new features or have any questions, please send an email to our mailing list.

If your published work uses cclib, please support its development by citing the following article:
N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for package-independent computational chemistry algorithms, J. Comp. Chem. 2008, 29, 839-845

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 file versions 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

No comments: