Add non `_ATOMIC` hypers to PET

lab-cosmo / metatrain

Training and evaluating machine learning models for atomistic systems.

https://lab-cosmo.github.io/metatrain/

BSD 3-Clause "New" or "Revised" License

13 stars 3 forks source link

Add non `_ATOMIC` hypers to PET #284

Open PicoCentauri opened 3 days ago

PicoCentauri commented 3 days ago

Fixes #277

I also changed the name ATOMIC_BATCH_SIZE to BATCH_SIZE_ATOMIC or what is the name in PET?

📚 Documentation preview 📚: https://metatrain--284.org.readthedocs.build/en/284/

spozdn commented 3 days ago

the current names in pet are: ["STRUCTURAL_BATCH_SIZE", "ATOMIC_BATCH_SIZE"], ["EPOCH_NUM", "EPOCH_NUM_ATOMIC"], ["SCHEDULER_STEP_SIZE", "SCHEDULER_STEP_SIZE_ATOMIC"], ["EPOCHS_WARMUP", "EPOCHS_WARMUP_ATOMIC"]

spozdn commented 3 days ago

Actually, this might be indeed a good idea to unify the names (so that 'atomic' is always a postfix). Though, this would cause much of a pain, because likely after such a change old pet checkpoints would have to be manually adjusted to be consistent with the new version.

PicoCentauri commented 2 days ago

Thanks for the feedback. As you like. Since we are just wrapping around I will adjust the schema to your hypers.

But yeah a global suffix should be cool.