8000 Fixes for Gaussian98 G3 job from NIST CCCBDB by langner · Pull Request #656 · cclib/cclib · GitHub
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Fixes for Gaussian98 G3 job from NIST CCCBDB #656

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merged 1 commit into from
Nov 20, 2018

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@langner langner commented Nov 20, 2018

These are several minor quick fixes to get this file parsing, with a basic regression test.

The major issue is that G3 is actually a sequence of jobs. So until we have better support for that I just wanted to get the file parsing with useful data. Deleting only some attributes (mpenergies here) from previous steps is maybe not the best thing to do, but it seemed like a better option than deleting all attributes.

@langner langner added this to the v1.6.1 milestone Nov 20, 2018
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langner commented Nov 20, 2018

The data for this is in cclib/cclib-data#99.

@ATenderholt ATenderholt merged commit cfd187d into cclib:master Nov 20, 2018
@langner langner deleted the m21b0 branch February 10, 2019 17:33
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