v0.3.2-p1

Merge pull request #50 from mir-group/hotfix-nonlin-config

Fix config of nonlinearities with wandb

v0.3.2

[0.3.2] - 2021-06-09

Added

• Option for which nonlinearities to use
• Option to save models every n epochs in training
• Option to specify optimization defaults for e3nn

Fixed

• Using wandb no longer breaks the inclusion of special objects like callables in configs

v0.3.1

[0.3.1]

Fixed

• iepoch is no longer off-by-one when restarting a training run that hit max_epochs
• Builders, and not just sub-builders, use the class name as a default prefix

Added

• early_stopping_xxx arguments added to enable early stop for platued values or values that out of lower/upper bounds.

v0.3.0

[0.3.0] - 2021-05-07

Added

• Sub-builders can be skipped in instantiate by setting them to None
• More flexible model initialization
• Add MD w/ Nequip-ASE-calculator + run-MD script w/ custom Nose-Hoover

Changed

• PBC must be explicit if a cell is provided
• Training now uses atomic file writes to avoid corruption if interupted
• feature_embedding renamed to chemical_embedding in default models

Fixed

• BesselBasis now works on GPU when trainable=False
• Dataset extra_fixed_fields are now added even if get_data() returns AtomicData objects

v0.2.0

release 2

v0.0.1

original codebase