From: <ate...@us...> - 2006-06-26 00:22:01
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Revision: 228 Author: atenderholt Date: 2006-06-25 17:21:57 -0700 (Sun, 25 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=228&view=rev Log Message: ----------- Fixed one of the errors with the Mo5Obdt2-c2v-opt.adfout example, which had to do with the SFOs being made of more than two combinations of atoms (4, because of rotation in c2v point group). At least one error is still present with atomcoords. It looks like non-coordinate integers are being parsed as well, which makes some of the atomcoords list have more than the 3 values for x,y,z. Modified Paths: -------------- trunk/src/cclib/parser/adfparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |