v0.3.7

Main new features

• Finetuning with multiheads : https://mace-docs.readthedocs.io/en/latest/guide/finetuning.html
• Training with multiheads: https://mace-docs.readthedocs.io/en/latest/guide/multihead_training.html

What's Changed

• Add Intel XPU device by @jharrymoore in #340
• Intel by @ilyes319 in #356
• Fix logic that deals with IsolatedAtom and 1-atom configuration by @bernstei in #393
• Fix bug that overwrote REF_* keys when those were the explicitly specified keys for the training reference quantities by @bernstei in #403
• Fix check for patience that fails if swa start was not specified by @bernstei in #405
• fix incorrect conversion of forces from calculator to atoms.arrays for finetuning pbe mp replay head by @bernstei in #409
• Better fix for PR #405, fix patience check when swa is not active by @bernstei in #411
• fix np.random.choice issue when subselecting from pre-trained configs for multihead fine tune by @bernstei in #448
• validation loss printed during training is not actually for the specific head by @bernstei in #449
• get rid of all stress/n_atoms by @bernstei in #443
• Stage two weights by @vue1999 in #522
• remove mypy from checks by @ilyes319 in #529
• Fix MAE table for universal loss by @ilyes319 in #548
• Create py.typed by @Andrew-S-Rosen in #554
• Improve Log Details by @vue1999 in #553
• Backward the log changes by @ilyes319 in #571
• Merge develop, pylint + log changes by @ilyes319 in #572
• Multihead finetuning and training by @ilyes319 in #575
• multihead finetuning by @ilyes319 in #578
• Fix bug about undefined swa by @Hongyu-yu in #584
• Fix for Issue 596 by @stenczelt in #597
• Split download_mace_mp_checkpoint out of mace_mp by @janosh in #602
• Allow creation of MACECalculator without needing to write a checkpoint to disk. by @CompRhys in #535
• fix swa bug and remove e3nn fixed version by @ilyes319 in #589
• Change type hint syntax in MACECalculator to work with python39 by @bernstei in #618
• fix swa bigger than epoch by @ilyes319 in #616
• add option to return raw model in mace_mp by @ilyes319 in #619

New Contributors

• @Hongyu-yu made their first contribution in #584
• @CompRhys made their first contribution in #535

Full Changelog: v0.3.6...v0.3.7