From: Noel O'B. <no...@ca...> - 2006-06-15 10:47:39
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It's great to get the release out. It's both an exciting and nervous time, although we should release that a Python parser for comp chem is a pretty niche market so it's not like we will be overwhelmed with responses. cclib is up on SF, Freshmeat and PyPI. I've also emailed GaussSum users and PyMol users, so we'll see what happens. As we discussed, we'll leave the CCL list alone until the final 0.5 release. I've adapted ccget to accept multiple filenames - it's a good way of testing whether a file is parsed correctly. I tried it on a pile of GAMESS outputs from a colleague here. It turns out that he uses an older version of GAMESS so it broke. The usage is something like (I've just realised that I need to update the usage instructions that ccget prints out): ccget *.log or if you want to look at a particular attribute(s): ccget homos *.log We need to put in place a system for regression tests for future breakings of the parser. We already need to include some of the AOMIX stuff. I decided not to include the data files in the release - after all, they are mainly for development and testing purposes. This frees us from worrying too much about the size of log files. Instead we will include some example files that the tutorial will work through. I think this makes more sense. Regards, Noel |