Path to next atomate2 release

[utf]

Currently we are stuck in dependency hell which is preventing a new release of atomate2. I've setup this issue to track the various PR's and dependency releases needed to get a new version out.

• emmet: Correct typing of TaskDoc.transformations field emmet#937
• emmet: New emmet version released
• pymatgen: New pymatgen version released containing Revert back TransformedStructure.__getattr__ pymatgen#3617
• atomate2: Update minimum monty version, allow newer pydantic #720
• atomate2: New pymatgen breaks lobster and phonopy workflows #739
• atomate2: Update pymatgen
• atomate2: Fix import of MP workflows Fix import error [ijson] #708

These are the essential fixes. If there are any other PRs people would like to prioritise for the next release then please let me know. Currently, I'm also tracking the following PRs which are less critical/should be mergeable once the above are completed:

• custodian: New release needed containing Fix KspacingMetalHandler triggering on runs that don't use KSPACING custodian#298
• emmet: added store_onsite_density_matrices option issue atomate2 #671 emmet#925
• atomate2: Electrode Workflow #655
• atomate2: Equation of state (EOS) workflows #623
• atomate2: Add FHI-aims DFT calculator #562
• atomate2: Add KspacingMetalHandler to VASP _DEFAULT_HANDLERS #600

In the meantime, it is recommended to install atomate2 with the strict dependency selection, which is guaranteed to give a working installation.

pip install atomate2[strict]

[utf]

@janosh would you be ok to release a new pymatgen version?

[janosh]

@utf sure, i'll take a look at custodian first though. i forgot why the release failed but it was on my todo list to fix

[utf]

Thank you! It's much appreciated.

[janosh]

so it looks like the release failed because the test.yml and release.yml workflows use different setups. the latter installs openbabel through miniconda, the former doesn't. as a result only a subset of tests are running on PRs but the full test suite when trying to make release. not sure when it became this way

[janosh]

custodian==v2024.2.15 is now on PyPI.

[utf]

Fantastic, thanks @janosh.

[mkhorton]

would you be ok to release a new pymatgen version?

This has now been done too.

[utf]

Brilliant thank you. We're just waiting on a new emmet-core release.

[utf]

Thanks for all your help. Atomate v0.0.14 has now been released.