Releases
v0.2.0
Compare
Sorry, something went wrong.
No results found
Bug Fixes π
Fix integrate reporting kwarg to arg error, #113 (raised by @hn-yu )
Allow runners to take large initial batches, #128 (raised by @YutackPark )
Add Fairchem model support for PBC, #111 (raised by @ryanliu30 )
Enhancements π
[breaking] Rename HotSwappingAutobatcher to InFlightAutobatcher and ChunkingAutoBatcher to BinningAutoBatcher, #143 @orionarcher
Support for Orbv3, #140 , @AdeeshKolluru
Support metatensor models, #141 , @frostedoyster @Luthaf
Support for graph-pes models, #118 @jla-gardner
Support MatterSim and fix ASE cell convention issues, #112 @CompRhys
Implement positions only FIRE optimization, #139 @abhijeetgangan
Allow different temperatures in batches, #123 @orionarcher
FairChem model updates: PBC handling, test on OMat24 e-trained model, #126 @AdeeshKolluru
FairChem model from_data_list support, #138 @ryanliu30
New correlation function module, #115 @stefanbringuier
Documentation π
House-Keeping π§Ή
You canβt perform that action at this time.