[cclib-devel] ANN: cclib 1.0.1

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

Hello all,

cclib 1.0.1 is now available for download from http://cclib.sf.net.
This is largely a bug fix release (thanks to everyone that reported
bugs or supplied patches). We've also taken the opportunity to
(finally!) add instructions on the command-line application 'ccget' to
our wiki, so check it out, as it's quite handy.

Thanks to everyone that cited the cclib paper in the past - we really
appreciate it. This paper was the 2nd most cited J Comp Chem paper in
2009.

Changes since cclib-1.0:

Features:
	* New attribute atommasses - atomic masses in Dalton
	* Added support for Gaussian geometry optimisations that change
	the number of linearly independent basis functions over the
	course of the calculation

Bugfixes:
	* Handle triplet PM3 calculations in Gaussian03 (Greg Magoon)
	* Some Gaussian09 calculations were missing atomnos (Marius Retegan)
	* Handle multiple pseudopotentials in Gaussian03 (Tiago Silva)
	* 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 (Marius Retegan)

Regards,
   Noel (on behalf of the cclib dev team)