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SMTG-Bham / ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions
https://shakenbreak.readthedocs.io
MIT License
81 stars 18 forks source link

New `doped` version is needed #68

Closed Andrew-S-Rosen closed 8 months ago

Andrew-S-Rosen commented 8 months ago

The pyproject.toml for shakenbreak 3.3.1 indicates that it relies on doped>=2.3.1, but the most recent PyPI release of doped is 2.3.0.

kavanase commented 8 months ago

Hi Andrew, thanks very much for flagging this! Yes so there was a co-dependent update for both ShakeNBreak and doped (should be the last of these), so we were releasing new versions of them both concurrently, however the test & release workflow for doped failed due to a breaking change in the version of pymatgen just released today (2024.3.1) – something unexpected always crops up when you go to release... 😅

This is fixed now (in doped v2.3.2) which has just been released.

Andrew-S-Rosen commented 8 months ago

Great!! Wanted to make sure it was on your radar, but I'm not at all surprised that it was. Thanks for your nice work on this!

Andrew-S-Rosen commented 5 months ago

Opened a PR here: https://github.com/SMTG-Bham/doped/pull/75.

kavanase commented 5 months ago

👍 release coming soon!

Andrew-S-Rosen commented 5 months ago

I swear, how do I keep posting in the wrong issue. This time I posted in an old issue report instead of https://github.com/SMTG-Bham/ShakeNBreak/issues/73 🤣 I'm hopeless.

Thank you 🙏

kavanase commented 5 months ago

No problem haha, new ShakeNBreak and doped both released now!

Andrew-S-Rosen commented 5 months ago

WOOOOO!!!!