Comply with PEP518

[ojeda-e]

Description

Fixes #108 and #104
Add pyproject,toml to comply with PEP518. Deleted unnecessary files:

• .lgtm.yml
• _config.yml.

Status

• Ready to go

[codecov]

Codecov Report

Merging #119 (5d02d31) into main (0cf4856) will not change coverage.
Report is 1 commits behind head on main.
The diff coverage is 100.00%.

Additional details and impacted files

[ojeda-e]

Hi @IAlibay, @hmacdope
Apologies for the slow response here. I added an initial version of the pyproject.toml for your review. I added some comments below since I wasn't sure the changes here included are the ones that are expected to comply with the MDAkits.

[IAlibay]

Apologies it's a very very quick review (it's quite late on my end 😅 ), but here are some initial thoughts.

Overall this looks great, there's a few things I would advise changing, the big ones (e.g. versioningit) are very much lightweight suggestions.

Main thing that would need changing here is the dynamic entry for version.

[IAlibay]

Oops not sure what happened with the tests, sorry! I'll try to have a stab at fixing up whatever I messed up a bit later today.

[ojeda-e]

No worries, thanks for your help here. I think it's just a missing package for the metadata when running tests. I'll give a try.

[IAlibay]

@ojeda-e looks like the package name internally is "MembraneCurvature" instead of "membrane_curvature" is that intended?

[ojeda-e]

I was checking that line exactly. I think there was always a messy naming here with all the variations of "membrane" + "curvature" and the names are inconsistent across the package. :/

[IAlibay]

So overall from my end, i.e. "code wise", this looks good so I'm going to approve. However, I don't have a clue about the whole authors & maintainers stuff.

I think it's something to be discussed once a few of the coredevs come back from their holidays.

[ojeda-e]

Sounds good, thanks for your help and pointers here @IAlibay
Will just reverse the line I added and it will be ready for coredevs to review.

[orbeckst]

The MDAnalysis devs can't promise maintaining the kit. Therefore we need to find another name/email for maintainers.

If you're looking for a new maintainer then I would

• put your own name back in maintainer
• add a conspicuous note in README and in the docs saying that you're looking for a maintainer and how to contact

[ojeda-e]

With 5d02d31 this PR would also close #117. @IAlibay would please help me with reviewing AUTHORS? Hopefully I didn't miss anything there,

[orbeckst]

I am happy with the changes.

(Sorry, I don't know if/how AUTHORS files work in the authors variable, I just made a random guess.)

[IAlibay]

@IAlibay would please help me with reviewing AUTHORS? Hopefully I didn't miss anything there,

Quickly scanning through there was one PR by a now deleted Github user - just docstring changes.

I'd say the authors file looks good to me!