From: Noel O'B. <bao...@gm...> - 2006-09-15 16:48:38
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I'm ready to make a new release of cclib, version 0.6, let's say. This weekend would be a good time for me to do it, so if anyone has any comments, now's the time. This will be the changelog: Changes since cclib-0.5: Features * New parser: GAMESS-UK parser * API addition: the .clean() method The .clean() method of a parser clears all of the parsed attributes. This is useful if you need to reparse during the course of a calculation. * Function rename: guesstype() has been renamed to ccopen() Bugfixes * ccget: Passing multiple filenames now works on Windows too * ADF parser: The following bugs have been fixed Problem with parsing SFOs in certain log files Handling of molecules with orbitals of E symmetry Couldn't find the HOMO in log files from new versions of ADF * Gaussian parser: The following bugs have been fixed SCF values was not extracting the dEnergy value Also I need to add something about the new Qt Progress, if this is ready to be included in the distribution (Adam?). Regards, Noel |