Yuxuan Zhuang

Thanks! I will share my review by the end of this week :)

I recently ran into the same issue where I was unable to parse PSF files generated by psfgen in VMD. After checking the PSF format, surprise surprise **resid is a...

From the latest `charmm/source/io/psfres.F90` (fmt01 for no chemq; fmt01 for chemq; fmt01b for drude): ``` # II,LSEGID,LRESID,LRES,TYPE(I),IAC(I),CG(I),AMASS(I),IMOVE(I),ECH(I),EHA(I) # PSF EXT fmt01= '(I10,1X,A8,1X,A8, 1X,A8,1X,A8,1X,I4,1X,2G14.6,I8)' fmt01a='(I10,1X,A8,1X,A8,1X,A8,1X,A8,1X,I4,1X,2G14.6,I8,2G14.6)' fmt01b='(I10,1X,A8,1X,A8,1X,A8,1X,A8,1X,I4,1X,2G14.6,I8,2G14.6,L1)' # PSF fmt01='(I8,1X,A4,1X,A4,1X,A4,1X,A4,1X,I4,1X,2G14.6,I8)' fmt01a='(I8,1X,A4,1X,A4,1X,A4,1X,A4,1X,I4,1X,2G14.6,I8,2G14.6)' fmt02='(I8,1X,A4,1X,A4,1X,A4,1X,A4,1X,A4,1X,2G14.6,I8)'...

I have been trying to battle with it over the past couple of days, but none of my attempts seem to be working. The branch of testing I am currently...

> that last test result you point to is a codecov failure, that's a different problem? I think the codecov failure is just because I hacked the repository to run...

yes > [2023-09-04T15:14:35.507Z] ['error'] There was an error running the uploader: Error uploading to [https://codecov.io:](https://codecov.io/) Error: There was an error fetching the storage URL during POST: 400 - [ErrorDetail(string='This repository...

Could you create a table to show e.g. ```table | Analysis class | available backend | PR | Merged? | |---------------|-------------------|-----|----------| ```

@p-j-smith Thanks so much for your suggestions! At the moment, I won't be able to offer my thoughts, but I'm definitely looking forward to participating at a later time.

Up for discussion, would it be a good idea to inherit `abc.Collection` class so that one can do e.g. ```python for analysis in collection: print(analysis.results) ``` Besides, it feels a...

> We could wither duplicate the logic, which I don't like. Or, create en external class that both the Base and the Collection use. Would it be a good idea...