Guillaume Fraux
Guillaume Fraux
Thanks a lot for this PR! I'm bit underwater right now, but I should be able to review by the end of next week. In the mean time I can...
Do not worry too much about the coverage for now, I can also lower the threshold. If you have some time it would be nice to if there are parts...
> It would also be good to understand why MMCIFReader is slower than ChemfilesReader, as (I think) chemfiles uses gemmi under the hood for reading PDBs. No, chemfiles has a...
Can I update the Python version in CI from 3.9 to 3.10? 3.9 is EOL since October 2025.
Sure, I can do the update in a separate PR.
Thanks a lot for the patch @goharalisiddiqui, I'll integrate it ASAP. I did not knew the difference between parsing atom lists and parsing vectors.
I was not aware of the bcif format, so I'd be happy to take a PR implementing it! Could you share a link to the format reference?
CI failure is a segmentation fault in the Python tests, so it looks legit. I have no idea what would cause this though.
> At this point, can you separate again the changes in https://github.com/plumed/plumed2/pull/1348 between the ones that needs 3.10 and the ones that don't I'll do that. > Can I pr...
Hey! Thanks for the kind words. I'm not sure I want to always use a bit vector instead of Vec, since this might not work for everyone. In particular, I...