Oliver Beckstein
Oliver Beckstein
Follow https://github.com/MDAnalysis/mdanalysis/issues/597#issuecomment-199138334 but go to https://codecov.io/gh/MDAnalysis/mdanalysis/tree/develop/package/MDAnalysis (instead of coverall) to find instances that haven't been covered.
I changed the title to make clear that we just need better error handling in DSSP.
@yuxuanzhuang can you confirm that we need to label this issue a defect/bug?
Superseded by PR #5074. Thank you for your work here, @tanishy7777 !
@richardjgowers wrote these readers IIRC. I have no experience with them, but if they specify their formats then we better adhere to them! We might have to issue a warning...
> So I hacked in writing ibisco force to the output, so I'm not sure that there's anyone else creating these files... And I can't remember what units these are...
> Yeah we can drop TRZ and nobody will likely notice. Do you mean dropping support for _forces in TRZ_ (because only your own custom code was writing forces)? The...
DL_Poly looks complicated. Cited from the manual > ### 1.3.7 Units > > [...] > > Note: In the DL POLY 4 OUTPUT file, the print out of pressure is...
Yes, I think they should.
@lexi-x can you put up your PR (and mention this issue number in it so that it gets linked)? Looking at code — even incomplete one — is a lot...