Minting a new Atomate2 version

[Andrew-S-Rosen]

This issue is meant to track tasks that need to be completed for the next atomate2 version to be released. This will obviously depend a lot on @utf's comments, but here are some that I'm aware of:

• We need to provide a detailed changelog of all PRs since the last release. This might be something we want to crowdsource at the next atomate2 meeting. Alternatively, I am willing to take a day to go through them since I'm somewhat invested in a new release 😉
• We should merge [WIP] MP-compatible r2SCAN workflow (and a few general INCAR improvements) #362 since it is close to completion and is important.
• We should probably get [FIX] Fix major bug that caused user_incar_settings to be overwritten in some cases #412 merged since that's an important bug fix.

[JaGeo]

I would be happy if the fixes to the phonons workflow would get included. They would both fix issues/bugs (#276 and #398).

[Andrew-S-Rosen]

Thanks! There were discussions at the last atomate2 meeting about adding more maintainers, so we can make sure these things get taken care of too since they seem to be in a merge-able state.

[JaGeo]

This sounds great. Happy to hear about such plans since we plan to contribute more work in the future as well.

[utf]

Agreed we should focus on getting a new version out. I can use GitHub to generate release notes, the current release notes are pasted below. Some help tidying them later would be helpful.

In terms of PRs to merge before releasing a new version. Definitely:

• [WIP] MP-compatible r2SCAN workflow (and a few general INCAR improvements) #362
• [FIX] Fix major bug that caused user_incar_settings to be overwritten in some cases #412
• Combine atomate2 vasp calc types emmet#764 (I think this is waiting on a PR in emmet @mjwen, @munrojm)

And potentially:

• Phonon tweaks #276

What's Changed

• Fix Lobster Schema by @JaGeo in Fix Lobster Schema #266
• CP2K Support by @nwinner in CP2K Support #157
• Add more documentation for Lobster by @JaGeo in Add more documentation for Lobster #267
• Extension of Lobster schema and additional tests by @JaGeo in Extension of Lobster schema and additional tests #272
• Use emmet VASP task document by @utf in Use emmet VASP task document #269
• VASP inputset updates by @utf in VASP inputset updates #270
• Linting by @utf in Linting #274
• Improve Lobster workflow preconverge step, kpoints, docs by @JaGeo in Improve Lobster workflow preconverge step, kpoints, docs #277
• fix lso dos of lobster being not saved in schema by @naik-aakash in fix lso dos of lobster being not saved in schema #279
• add has_doscar_lso field to Lobsterout schema model and update lobsterpy version by @naik-aakash in add has_doscar_lso field to Lobsterout schema model and update lobsterpy version #286
• fix _get_strong_bonds function by @naik-aakash in fix _get_strong_bonds function #289
• [Bug Fix] For stringing defect calculations together by @jmmshn in [Bug Fix] For stringing defect calculations together #292
• BUGFIX auto_lreal by @jmmshn in BUGFIX auto_lreal #297
• Fix Yb PSP: change Yb_2 to Yb_3 by @janosh in Fix Yb PSP: change Yb_2 to Yb_3 #319
• added simple chg check by @jmmshn in added simple chg check #320
• Switch to emmet's MoleculeMetadata by @arosen93 in Switch to emmet's MoleculeMetadata #301
• Fix typo by @janosh in Fix typo #321
• Update update-precommit.yml by @utf in Update update-precommit.yml #330
• Update dependencies by @utf in Update dependencies #329
• Use furo for docs theme by @utf in Use furo for docs theme #331
• Add missing molecule field to cclib TaskDocument by @arosen93 in Add missing molecule field to cclib TaskDocument #353
• More ruff by @janosh in More ruff #344
• Add forcefield schemas/makers to atomate2 by @matthewkuner in Add forcefield schemas/makers to atomate2 #322
• Move all type-hint only imports behind if TYPE_CHECKING by @janosh in Move all type-hint only imports behind if TYPE_CHECKING #354
• Update Lobster documentation by @JaGeo in Update Lobster documentation #376
• Fix docs typos by @janosh in Fix docs typos #373
• Fix overriding magmoms in update_user_incar_settings() by @janosh in Fix overriding magmoms in update_user_incar_settings() #375
• Update FireWorks section of docs by @arosen93 in Update FireWorks section of docs #378
• Add a copy button to code blocks by @arosen93 in Add a copy button to code blocks #382
• allow elastically unstable structures by @matthewkuner in allow elastically unstable structures #355
• Add m3gnet support to Atomate2 by @matthewkuner in Add m3gnet support to Atomate2 #380
• clean up doc, remove left-overs from amset example by @JaGeo in clean up doc, remove left-overs from amset example #394
• ruff select perflint flake8-slots by @janosh in ruff select perflint flake8-slots #395
• Fix encoding of input Molecule coordinates in cclib TaskDocument by @arosen93 in Fix encoding of input Molecule coordinates in cclib TaskDocument #411
• Simplify: dict.get(key, None) -> dict.get(key) by @janosh in Simplify: dict.get(key, None) -> dict.get(key) #429
• More details for lobster documentation by @JaGeo in More details for lobster documentation #431
• update lobstertask schema: add bandoverlaps,grosspop and sitepotentials fields by @naik-aakash in update lobstertask schema: add bandoverlaps,grosspop and sitepotentials fields #404
• Deploy docs on every commit to main by @janosh in Deploy docs on every commit to main #422
• Add clearer documentation on lobster worker by @JaGeo in Add clearer documentation on lobster worker #440
• dict.setdefault instead of if key not in dict: dict[key] = ... by @janosh in dict.setdefault instead of if key not in dict: dict[key] = ... #452
• Update CondensedBondingAnalysis schema by @naik-aakash in Update CondensedBondingAnalysis schema #469
• [FIX] fix elastic tensor flow by @mjwen in [FIX] fix elastic tensor flow  #415
• [BUG FIX] Edge case for Magmoms by @jmmshn in [BUG FIX] Edge case for Magmoms #460

New Contributors

• @naik-aakash made their first contribution in fix lso dos of lobster being not saved in schema #279
• @matthewkuner made their first contribution in Add forcefield schemas/makers to atomate2 #322

Full Changelog: v0.0.10...v0.0.11

[janosh]

I'd exclude dependabot from release notes.

# .github/release.yml
changelog:
  exclude:
    authors: [dependabot[bot]]

[computron]

Do release notes take time to prepare? If so, do we really need them?

[janosh]

@computron GitHub auto-generates these for you. Really nice feature.

[JaGeo]

General note: release notes are very helpful to showcase contributions to code before a publication in a journal. Luckily, this github feature exists

[utf]

Thanks for the tip about .github/release.yml @janosh. I've added some more stuff in there, and now the automatically generated release notes use the tags to create sections. The current release notes look like this:

What's Changed

New Features 🎉

• CP2K Support by @nwinner in CP2K Support #157
• Add forcefield schemas/makers to atomate2 by @matthewkuner in Add forcefield schemas/makers to atomate2 #322
• Add m3gnet support to Atomate2 by @matthewkuner in Add m3gnet support to Atomate2 #380
• Phonons for forcefields by @JaGeo in Phonons for forcefields #398

Bug Fixes 🐛

• Fix Lobster Schema by @JaGeo in Fix Lobster Schema #266
• fix lso dos of lobster being not saved in schema by @naik-aakash in fix lso dos of lobster being not saved in schema #279
• fix _get_strong_bonds function by @naik-aakash in fix _get_strong_bonds function #289
• [Bug Fix] For stringing defect calculations together by @jmmshn in [Bug Fix] For stringing defect calculations together #292
• BUGFIX auto_lreal by @jmmshn in BUGFIX auto_lreal #297
• Fix Yb PSP: change Yb_2 to Yb_3 by @janosh in Fix Yb PSP: change Yb_2 to Yb_3 #319
• Fix typo by @janosh in Fix typo #321
• Fix overriding magmoms in update_user_incar_settings() by @janosh in Fix overriding magmoms in update_user_incar_settings() #375
• Fix encoding of input Molecule coordinates in cclib TaskDocument by @arosen93 in Fix encoding of input Molecule coordinates in cclib TaskDocument #411
• [FIX] fix elastic tensor flow by @mjwen in [FIX] fix elastic tensor flow  #415
• [BUG FIX] Edge case for Magmoms by @jmmshn in [BUG FIX] Edge case for Magmoms #460
• [FIX] Fix major bug that caused user_incar_settings to be overwritten in some cases by @matthewkuner in [FIX] Fix major bug that caused user_incar_settings to be overwritten in some cases #412

Enhancements 🛠

• Extension of Lobster schema and additional tests by @JaGeo in Extension of Lobster schema and additional tests #272
• Use emmet VASP task document by @utf in Use emmet VASP task document #269
• VASP inputset updates by @utf in VASP inputset updates #270
• Linting by @utf in Linting #274
• Improve Lobster workflow preconverge step, kpoints, docs by @JaGeo in Improve Lobster workflow preconverge step, kpoints, docs #277
• add has_doscar_lso field to Lobsterout schema model and update lobsterpy version by @naik-aakash in add has_doscar_lso field to Lobsterout schema model and update lobsterpy version #286
• added simple chg check by @jmmshn in added simple chg check #320
• Switch to emmet's MoleculeMetadata by @arosen93 in Switch to emmet's MoleculeMetadata #301
• Update update-precommit.yml by @utf in Update update-precommit.yml #330
• Update dependencies by @utf in Update dependencies #329
• Add missing molecule field to cclib TaskDocument by @arosen93 in Add missing molecule field to cclib TaskDocument #353
• allow elastically unstable structures by @matthewkuner in allow elastically unstable structures #355
• update lobstertask schema: add bandoverlaps,grosspop and sitepotentials fields by @naik-aakash in update lobstertask schema: add bandoverlaps,grosspop and sitepotentials fields #404
• Update CondensedBondingAnalysis schema by @naik-aakash in Update CondensedBondingAnalysis schema #469
• Phonon tweaks by @utf in Phonon tweaks #276
• Update to Defects WF by @jmmshn in Update to Defects WF #430
• Small change to gunzip to allow better restarting by @jmmshn in Small change to gunzip to allow better restarting #476
• Remove VASP calc types schema by @mjwen in Remove VASP calc types schema  #407
• Optionally zip files at the end of jobs by @gpetretto in Optionally zip files at the end of jobs #414

Documentation 📖

• Add more documentation for Lobster by @JaGeo in Add more documentation for Lobster #267
• Use furo for docs theme by @utf in Use furo for docs theme #331
• Update Lobster documentation by @JaGeo in Update Lobster documentation #376
• Fix docs typos by @janosh in Fix docs typos #373
• Update FireWorks section of docs by @arosen93 in Update FireWorks section of docs #378
• Add a copy button to code blocks by @arosen93 in Add a copy button to code blocks #382
• clean up doc, remove left-overs from amset example by @JaGeo in clean up doc, remove left-overs from amset example #394
• More details for lobster documentation by @JaGeo in More details for lobster documentation #431
• Deploy docs on every commit to main by @janosh in Deploy docs on every commit to main #422
• Add clearer documentation on lobster worker by @JaGeo in Add clearer documentation on lobster worker #440
• Docs: add basic workflow tutorial by @rkingsbury in Docs: add basic workflow tutorial #408
• Use GitHub's deploy-pages action to deploy docs by @janosh in Use GitHub's deploy-pages action to deploy docs #475

House-Keeping 🧹

• More ruff by @janosh in More ruff #344
• Move all type-hint only imports behind if TYPE_CHECKING by @janosh in Move all type-hint only imports behind if TYPE_CHECKING #354
• ruff select perflint flake8-slots by @janosh in ruff select perflint flake8-slots #395
• Bump ruff and fix PERF401: Use a list comprehension to create transformed list by @janosh in Bump ruff and fix PERF401: Use a list comprehension to create transformed list #421
• Simplify: dict.get(key, None) -> dict.get(key) by @janosh in Simplify: dict.get(key, None) -> dict.get(key) #429
• dict.setdefault instead of if key not in dict: dict[key] = ... by @janosh in dict.setdefault instead of if key not in dict: dict[key] = ... #452

New Contributors

• @naik-aakash made their first contribution in fix lso dos of lobster being not saved in schema #279
• @matthewkuner made their first contribution in Add forcefield schemas/makers to atomate2 #322
• @gpetretto made their first contribution in Optionally zip files at the end of jobs #414

Full Changelog: v0.0.10...v0.0.11

[utf]

I've released a new version. We can also push a new one once the MP workflows are added.