fairchem_data_oc-1.0.1

What’s Changed

New Features / Enhancements

• tile solvents (#1106) @mshuaibii

fairchem-core-2.2.0

What’s Changed

This version enables batch inference and a variety of bug fixes for the calculator/predictor inference, as well as new documentation

New Features / Enhancements

• Batch inference cleanup (#1181) @lbluque
• FAIRChem calculator from_model_checkpoint classmethod (#1203) @lbluque
• allow automatic device setting when loading mlip predict units (#1202) @lbluque
• Enable local runs (#1172) @rayg1234

Bug Fixes

• add pbc v2 grid resolution bounds (#1204) @misko
• Fix bug when taskname is enum instead of str (#1223) @rayg1234
• Fix ac mole bug (#1205) @rayg1234

Documentation

• Docs cleanup & molecular info add (#1206) @zulissimeta
• version uma (#1199) @mshuaibii

fairchem_applications_cattsunami-1.1.0

What’s Changed

Removed OCPNEB to enable fairchemv2 support

Documentation

• Docs cleanup & molecular info add (#1206) @zulissimeta
• Fairchemv2 docs update (#1160) @rayg1234

fairchem_data_oc-1.0.0

What’s Changed

New Features / Enhancements

• FairchemV2 UMA release 051325 (#1139) @rayg1234
• support for direct slab inputs (#1064) @mshuaibii

fairchem_core-2.1.0

What's Changed

Note fairchem_core-2.1.0 is the first official working pypi package from Fairchem V2. (2.0.0 does not work because it had future dependencies)

New Features

• pypi ase versions by @mshuaibii in #1148
• move plotting to training only so calculator doesnt use it by @misko in #1151
• Remove a few compile tests by @rayg1234 in #1154
• Replace pytorch geometric with AtomicData by @misko in #1156
• remove lin_ref by @misko in #1169
• Calculator and MLIPPredict unit interface for pretrained models by @lbluque in #1153

Bug Fixes

• fix merge for non mole by @misko in #1170

Documentation

• Update README.md by @rayg1234 in #1141
• Clean out ESEN/schnet that was suppose be deleted in the merge by @rayg1234 in #1150
• Cleanup evaluation configs by @lbluque in #1143
• update readme and cleanup warnings by @lbluque in #1173
• update README by @lbluque in #1174
• Fairchemv2 docs update by @rayg1234 in #1160

Tests

• update PR label checking by @lbluque in #1149
• No test on merge queue by @lbluque in #1159

Other Changes

• Update README.md by @lbluque in #1144
• Fix uma speed benchmark script by @misko in #1155
• update adsorbml + neb reqs by @mshuaibii in #1158
• Breakup common utils by @lbluque in #1145
• v2 logo by @mshuaibii in #1164
• Update pyproject.toml by @lbluque in #1168

Full Changelog: fairchem_core-2.0.0...fairchem_core-2.1.0

fairchem_applications_cattsunami-1.0.0

What’s Changed

New Features / Enhancements

• FairchemV2 UMA release 051325 (#1139) @rayg1234

Dependencies

• update adsorbml + neb reqs (#1158) @mshuaibii

fairchem-core-2.0.0

What’s Changed

New Features / Enhancements

• FairchemV2 UMA release 051325 (#1139) @rayg1234

fairchem-core-1.10.0

What’s Changed

New Features / Enhancements

• add eSEN model checkpoints to registry (#1115) @lbluque
• eSEN code release (#1090) @kyonofx
• remove segment_csr / segment_coo dependency (#1052) @misko
• add check to make sure num_nodes<=1 for local mode (#1091) @misko
• resolve run_dir to abspath (#1100) @lbluque
• initialize distributed process with different ports if world size = 1 (#1095) @lbluque

Bug Fixes

• afterok all run job array jobs (#1103) @lbluque
• Only initialize logger once (#1104) @lbluque
• check if submitted_pickle exists before attempting to remove runner_state_path (#1088) @lbluque
• Graph parallel fix and tests (#1082) @misko
• always set r_edges to False in OCPCalculator (#1089) @lbluque

Deprecations

• Switch to upstream LMDB Database (#999) @zulissimeta

Dependencies

• Switch to upstream LMDB Database (#999) @zulissimeta

fairchem-core-1.9.0

What’s Changed

New Features / Enhancements

• Config descriptors (#1083) @lbluque
• Add documentation for using quacc with OMat models and huggingface (#1070) @zulissimeta
• gemnet-oc molecules support (#1075) @mshuaibii
• Reducer (#1069) @lbluque
• Add fix gp grad (#1067) @misko
• wandb log pandas dataframes (#1076) @lbluque

Bug Fixes

• fix doc deployment (#1084) @zulissimeta
• Fix tensorboard logger (#1074) @EricZQu
• PR #1057 Download file to proper location when working in PyPi-installed build (#1058) @levineds

Documentation

• fix doc deployment (#1084) @zulissimeta
• Add documentation for using quacc with OMat models and huggingface (#1070) @zulissimeta

Dependencies

• Adding omitted dependencies to fairchem-core's pyproject.toml (#1043) @Andrew-S-Rosen

fairchem_applications_cattsunami-0.3.0

What’s Changed

Bug Fixes

• OCPNeb fix for finetuned + new trained models (#1013) @mshuaibii
• Fix OCPNeb trainer loading (#995) @misko