New pymatgen version

[JaGeo]

Feature Requested

I would like to ask for a new pymatgen version after many new implementations in the last month. We currently face a bug in the atomate2 LOBSTER workflow that can only be fixed with a new version. (Cc @naik-aakash )

Proposed Solution

Release of a new version.

I am wondering if the many new type hints and improvements in recent weeks might have an effect on other packages (atomate2, matminer). Do you expect anything like this, @janosh ?

Relevant Information

No response

[janosh]

there was this PR #3624 which you know the downstream implications of better than I.

there also appears to have been an accidental change in #3705

[JaGeo]

there was this PR #3624 which you know the downstream implications of better than I.

there also appears to have been an accidental change in #3705

Yes, this one will fix our bug and add some enhancements! Thank you. 😃

[DanielYang59]

Ah I'm terribly sorry. I don't know why I made such change in #3705 (comment). And it certainly should not be there. I'm looking into the commit history now.

[Andrew-S-Rosen]

Subscribing because I'm waiting on the next release too :)

[janosh]

closed by v2024.4.12.

this is a larger-than-usual release with many small and a couple large changes. please report any issues that might come up. e.g. i confirmed that #3624 breaks atomate2 tests

[JaGeo]

@naik-aakash and I are on it! Thanks!

Side note: We were thinking about a meta package in the foundation meeting but maybe checking automatically in pymatgen before release if it breaks atomate2 would be enough?

[JaGeo]

@janosh : This method name got changend in a way that it does not even describe what it does anymore:

pymatgen/pymatgen/electronic_structure/cohp.py

Line 160 in 696aace

def has_antiband_states_below_efermi(self, spin=None, limit=0.01):

Leading to failures in LobsterPy.

Will investigate further but this needs to be changed in any case. It was named "has_antibnd_states_below_efermi" before for Antibonding not antiband.

[JaGeo]

Collecting some more issues here: #3705 (comment)

[janosh]

i think this can be called closed by v2024.4.13?

[JaGeo]

Yes, thank you! 😄