cclib/cclib — pull request #138 by langner (2014-10-06 22:29:57+00:00)
Title: ADF geometry optimization regression with FULLSCF (closes #83)

I made the logfiles for this, which are already in cclib/cclib-data. The 2013 version parses and passes the unit test.

The 2014 version does even parse yet, so I'll need to fix that before this can be merged. The parsing error is not related to FULLSCF, it seems there are simply some changes in ADF2014 that break the parser. Also, the behavior of the geometry optimization has, again, changed, but I have not looked into the details in the documentation yet.