MACE-Field latest updates compatible with MACE main #4
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- `--device` now allows any input string. This allows for free choice of cuda device on machines with multiple visible GPUs - `--wandb_log_hypers` now accepts an arbitrary amount of parameters to log
…calling .count() will raise error.
Update README and `foundations_models.py` to new repo URL
fix missing defaults names from url list, also abstract it a little fixes ACEsuit#953
…ptors_cueq eval_configs: calculate descriptors + cueq
…nergies Eval configs: node energies [DEPENDS ON ACEsuit#893]
Add an option to use the pseudolabels generated with the foundation model when using multihead finetuning with replay Co-authored-by: EszterVU <93268063+vue1999@users.noreply.github.com>
…al' when reporting on model to be used when fine-tuning is active
This reverts commit f09917b.
Adding training test to AtomicDipolesMACE and AtomicDielectricMACE.
Fix: Create model directory before saving model files
fix cueq and add test for Dielectric MACE
Fix calls to filter_nonzero_weight
MACELES: Ensuring correct LES energy method is called based on boundary conditions
minor fixes
Fix bug in stage-two evaluation with multi-gpu
Add MACE-OMOL-0 to the README
add omol to readme
…eld to MACE node feats so that bulk polarization, Born effective charges and polarizability can be derived from the energy and trained.
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This version is compatible with the latest version of the MACE code and has a PR:
ACEsuit#1177