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CHANGELOG.md

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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Most recent change on the bottom.

[Unreleased]

[0.3.3] - 2021-08-11

Added

  • to_ase method in AtomicData.py to convert AtomicData object to (list of) ase.Atoms object(s)
  • SequentialGraphNetwork now has insertion methods
  • nn.SaveForOutput
  • nequip-evaluate command for evaluating (metrics on) trained models
  • AtomicData.from_ase now catches energy/energies arrays

Changed

  • Nonlinearities now specified with e and o instead of 1 and -1
  • Update interfaces for torch_geometric 1.7.1 and e3nn 0.3.3
  • nonlinearity_scalars now also affects the nonlinearity used in the radial net of InteractionBlock
  • Cleaned up naming of initializers

Fixed

  • Fix specifying nonlinearities when wandb enabled
  • Final backport for <3.8 compatability
  • Fixed nequip-* commands when using pip install
  • Default models rescale per-atom energies, and not just total
  • Fixed Python <3.8 backward compatability with atomic_save

[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

[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.

[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

[0.2.1] - 2021-05-03

Fixed

  • load_deployed_model now correctly loads all metadata

[0.2.0] - 2021-04-30