Karol M. Langner
Karol M. Langner
As a follow up to #306 it would be good to put a little work into dealing with various inputs. Ideally, we'd like something with the following properties: - given...
At least GAMESS computes various thermo things at different temperatues - see #777 for details.
See https://github.com/cclib/cclib/pull/762#discussion_r320039907 for context.
To be clear, I think we should continue parsing and testing all parsers that have been written in some capacity. But I also believe it would be prudent to distance...
We write out CJSON, but we should think about eventually supporting the QCSchema variants as well: https://github.com/MolSSI/QCSchema Bert wrote a converter from NWChem output: https://github.com/wadejong/NWChemOutputToJson
Noticed some things while doing #640 that should be fixed later: 1. The attribute `atomcoords` is missing when parsing the C_bigbasis DALTON unit test logfile: ``` $ ccget -l data/DALTON/basicDALTON-2013/C_bigbasis.out...
This is for tracking two specific test cases for the BigBasis unit tests we have, which are currently kinds mocked out: https://github.com/cclib/cclib/blob/master/test/data/testBasis.py#L112 Related issues: #170 #201 #407
1. Consider publishing each patch version (not just minor versions) in Zenodo, since they now have versioning, and I think it can be done automatically. 1. Consider listing all contributors...
Look at https://github.com/cclib/cclib/community, we might want to: 1. Add a code of conduct 2. Add contributing guidelines, which is essentially #555, but we might want to make sure GitHub is...
Idea from #616, since we now have two copies of the changelog in the repo.