Friday, 29 June 2007

ANN: GaussSum 2.1.0 released

Announcing the release of GaussSum 2.1.0.

GaussSum is a GUI application that can analyse the output of ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar and PC GAMESS to extract and calculate useful information. This includes the progress of the SCF cycles, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, MO contributions and more. [Full description]

Release Notes for Version 2.1.0:
* Major update in parsing library (upgraded from cclib 0.6.1 to
cclib 0.8dev)
* Jaguar log files now supported
* Compressed log files (.zip, .gz., .bz2) supported
* Underlying code now uses Numpy for numerical calculation, rather
than the deprecated Numeric (see install notes)
* Fixed error in the output of DOS_spectrum.txt where the 'Total'
column was equal to the values for the first group
* Fixed problem plotting the COOP
* Fixed plotting the UV-Vis spectrum, if there were no groups
* Corrected the documentation

Thanks to everyone who reported bugs.

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