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Merged
merged 19 commits into from
Aug 14, 2025
Merged

Fairchem v2 patch #238

merged 19 commits into from
Aug 14, 2025

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CompRhys
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Run tests in CI before merging into fairchem-v2 branch to avoid breaking changes for users of fairchem-v2 branch

t-reents and others added 15 commits July 4, 2025 14:56
@t-reents @janosh
Fix memory scaling in determine_max_batch_size (#212)
2bb3bd5 
* Fix memory scaling in `determine_max_batch_size`

The current version results in an infinite loop when `scale_factor < 1.5` due to the rounding.
This is fixed by increasing the batch size by at least `+1`.

* add `test_autobatching.py` check to ensure `determine_max_batch_size` does regress to infinite loop

* remove outdated pymatviz extras 'export-figs' in `6.1_Phonons_MACE.py` and `6.2_QuasiHarmonic_MACE.py`

* pin plotly!=6.2.0

---------

Co-authored-by: Janosh Riebesell <[email protected]>
@curtischong
Rename batch to system (#217)
317985c
@curtischong
update metatomic checkpoint to fix tests (#223)
6c79893
@CompRhys
Update citation.cff (#225)
c0e3137
@kianpu34593
add new states when the max_memory_scaler is updated (#222)
5371cb6
@CompRhys
fix broken code block in low level tutorial (#226)
16bf8f8
@curtischong
Rename more batch to system (#233)
926e043
@curtischong
Make system_idx non-optional in SimState [1/2] (#231)
88abcff
@curtischong @CompRhys
Improve Typing of ModelInterface (#215)
f6cd006 
Signed-off-by: Rhys Goodall <[email protected]>
Co-authored-by: Rhys Goodall <[email protected]>
@t-reents
Initial fix for concatenation of states in InFlightAutoBatcher (#219)
e90b272
@curtischong
Fix simstate concatenation [2/2] (#232)
71e1d41
@orionarcher
Update readme plot (#236)
fd865cc
@orionarcher
Fix typo in README (#237)
a563523
@curtischong @CompRhys @orionarcher
Define attribute scopes in SimStates (#228)
cde91e9 
Co-authored-by: Rhys Goodall <[email protected]>
Co-authored-by: Orion Cohen <[email protected]>
@CompRhys
Merge remote-tracking branch 'origin/main' into fairchem-v2
af3a269
@cla-bot cla-bot bot added the cla-signed Contributor license agreement signed label Aug 13, 2025
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@CompRhys CompRhys merged commit c2449fa into fairchem-v2 Aug 14, 2025
91 checks passed
@CompRhys CompRhys deleted the fairchem-v2-patch branch August 14, 2025 01:51
CompRhys added a commit that referenced this pull request Aug 14, 2025
@CompRhys
Fairchem v2 patch (#238)
d0c91cd
@janosh janosh mentioned this pull request Sep 27, 2025
Merged
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5 participants

@CompRhys @t-reents @curtischong @kianpu34593 @orionarcher