David L. Dotson
David L. Dotson
The approach we decided to take on [2022.07.26](https://openforcefield.atlassian.net/wiki/spaces/MEET/pages/2368274433/2022-07-26+Protein-ligand+benchmarks+meeting+notes) is to: - have a single release version for the whole repository - maintain a single changelog for the repository, with use...
We have decided to pursue re-implementing these classes using [pydantic](https://pydantic-docs.helpmanual.io/) over [attrs](https://www.attrs.org/en/stable/index.html).
Thanks @jeff231li! I've added this to my queue to review within the next week or so. Please ping if you require it more urgently!
@SimonBoothroyd I'm reviewing this PR this week; are there any areas of concern preventing merge? I'll prioritize getting the CI to pass first.
Hey @mimischi, thanks for the thought you've put into this! I have a question, however: what should happen for `Bundle.groupby`? This places values of categories as keys in a dictionary,...
We could allow tuples as category values, but not dicts or lists. Internally in JSON these tuples will be written out as lists, but read back in as tuples. Does...
Leaving this for later, since I just had an interesting discussion with @vyasr and @csadorf. I think we could expand the acceptable values for categories to "strings, numbers, (floats, ints),...
@kain88-de this should do the trick: ```shell for i in $(dtr discover --tags tag1 tag2 --categories cat1:true cat2:"gromacs") do cd $i my_script.sh done ```
Grr...python 2.7 doesn't like use of *args with explicit keyword args.
I'm so ready for it. Was actually just working on it. :P