Yuxuan Zhuang
Yuxuan Zhuang
> This is probably an improvement, but I think it'll be a change in behaviour so we'll need to raise warnings etc. The behaviour change is how the reading location...
@richardjgowers Okay, I never thought about preserving the modification of coordinates (before). But the behavior does change after this PR, i.e. now the modification is preserved (because no data reloading...
Should work now! (too many formats to keep track of :) )
I did a quick test on XTC file performance and they are comparable. It seems that only TRR files are slow. ```python import MDAnalysis as mda from MDAnalysis.tests.datafiles import PSF,...
> I see, the problem is indeed with the trr format. Unfortunately, I am forced to work on the trr format because it is the only format in which GROMACS...
Related to it, it would be great to add a (multiple) selection input during importing so that users can ignore water and/or create different visualization for different molecular components (e.g....
Thanks!!! @nataliyah123
> @yuxuanzhuang could you resolve the conflicts please? Done! Should I worry about the linter bot?
I understand why TNGReader needs to re-read the current frame during serialization; however, due to this, the modification of `ts` cannot be preserved in the TNG format. If I comment...
> I am just not sure exactly what is meant by change of ts. Perhaps a super quick example that demos the difference? I mean modification of e.g. coordinates. ```...