[Feature Request]: Remove strict version pin on pymatgen

[Andrew-S-Rosen]

Problem

emmet/emmet-core/setup.py

Line 30 in b8cf897

"pymatgen==2024.4.13",

Why is a strict version of pymatgen pinned here? Any chance of removing this in the next release? It is quite limiting for external packages that use emmet-core as a dependency. :( Not sure who to ping offhand... @tschaume?

Proposed Solution

No version pin, or at the very least a <= pin in the meantime.

Alternatives

No response

[tsmathis]

This is gonna be in @esoteric-ephemera's wheelhouse. We had an issue with pmg related to this PR: #389

[esoteric-ephemera]

Like Tyler said, this was to prevent further issues with renaming of args in pymatgen that are specified in downstream packages. Both pymatgen.analysis.{diffusion, defects} were affected.

But yeah, this restriction could be modified to pymatgen<=2024.4.13 if we keep the current pymatgen-analysis-diffusion dependence

Another option is installing pymatgen-analysis-diffusion from git, since this includes the fix, and pymatgen>=2024.4.13

[Andrew-S-Rosen]

Both of those options seem quite reasonable to me, although of course the latter would be greatly preferred if this is going to be a medium-to-long-term situation. 🙏

Or we could ask @shyuep to mint a new version of pymatgen-analysis-diffusion if that is the main blocker?

[tschaume]

A new version for both pymatgen.analysis.{diffusion,defects} should be released if possible. We unfortunately can't use installs from git branches as dependencies in MP.

[esoteric-ephemera]

Defects has already had a new release to patch this (2024.5.11), so diffusion is the blocker to upgrading pymatgen

The fix in pymatgen-analysis-diffusion should work with both older and newer pymatgen releases tho, since it does not explicitly name args

[Andrew-S-Rosen]

Linking to my request for a new release of pymatgen-analysis-diffusion: materialsvirtuallab/pymatgen-analysis-diffusion#389 (comment).

[tsmathis]

@Andrew-S-Rosen, have you gotten any communication on movement for a release for pymatgen-analysis-diffusion?

[Andrew-S-Rosen]

Sadly, nothing...

[tsmathis]

all good, we'll reach out

[shyuep]

I am confused what release we are referring to. The latest pymatgen-analysis-diffusion is 2024.6.27

[tsmathis]

Ah that's great, we should be good then. Didn't see there were releases last week, thanks!

@Andrew-S-Rosen, we'll test removing the pmg pin!

[Andrew-S-Rosen]

Thanks, all! I also missed it.

[tsmathis]

@Andrew-S-Rosen (and @utf since you brought up a similar issue), dependency issues have been resolved now. We should be going ahead with a full release soon, but for now please use 0.84.2rc2 for emmet-core where pymatgen is now unpinned.

And feel free to open a new issue if new problems are encountered.

[Andrew-S-Rosen]

Thank you!