Saturday, 16 November 2013

GaussSum 3.0 now out

GaussSum is a GUI that can monitor the progress of comp chem calculations and also calculate predicted spectra for comparison with experimental results.

I've just made a release of GaussSum 3.0. This marks the first time I've released code that uses Python 3 so I'm interested to see whether this will affect take-up.

The files are available at SourceForge, where there are also install instructions.

Here are the release notes:
This release has no new functionality apart from updates to the parser. The main reason for this new 3.0 release is that the codebase has been modernised so that GaussSum will continue to work in future. Specifically, GaussSum is now a Python 3 application, and it uses Python's Matplotlib for all graphs instead of Gnuplot. Also the dependency on Python Imaging Library has been removed.

Unfortunately, because of the move to Python 3, Linux users that are not on fairly recent distributions may not find either python3-numpy or python3-matplotlib in their package manager. If this is the case, you'll either have to update your distro or try compiling them yourself.

The Windows release is now a self-installing .msi courtesy of Python's cx_Freeze.

Since I'm now using Matplotlib instead of Gnuplot, if you want to spruce up your staid scientific plots à la xkcd, uncomment "# pyplot.xkcd()" in Then you can make graphs like the following:


Karol said...

Nice! Do you plan on adding any new functional features in the future?

Noel O'Boyle said...

No plans at the moment. Keeping it alive, and improving the parser (through cclib) is my goal.