v0.3.3

[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