Karol M. Langner

@ATenderholt is this something you think we should keep around, or close as obsolete? If so, what would `aonames` look like in the case where atoms are given a unique...

> I'd propose to tweak the DALTON parser so that it reads this initial configuration and falls back to it if no further geometry is provided. Would that be reasonable?...

I think we've made progress here, so will review before getting v1.5.3. If there's something left to do, I'll make more specific issues.

Georgy added some tests in https://github.com/cclib/cclib/blob/master/test/io/testscripts.py Additional action items: * That doesn't really belong in `test/io` - find a better place for the scripts tests (their own dir?) * Add...

Two additional things to check from #472: * Add some more checks for script command line arguments * Suppress stdout, because now it messes up the travis logs

There is no good answer to you question, because `aonames` is not standardized. See the data notes for this attribute: http://cclib.github.io/data_notes.html#aonames That would be ultimate goal of writing these tests...

Related: #181

As far as I remember `aonames` has been a bugbear... at least for me. Please see cclib/cclib.github.io#10 for changes that also give more realtistic coverage for `aonames`. Normally I don't...

> Is the ordering in aonames and atombasis always the same? You would think yes, but in practice not always. One instance is in DALTON when symmetry is used. In...

Thanks for the report. Indeed, our convention has been to parse the last job in cases we do not support parsing all of them. Do you have an example logfile...