v0.2.0-alpha

This release introduces:

1. Full compilation of the mace model with torchscript.
2. Computation of stress and virials for training and evaluation.
3. Compatibility with LAMMPs and OpenMM.
4. New models to fit atomic dipoles.
5. More extensive range of testing, including mock fit testing.
6. Better ase calculator of NVT and NPT dynamics.

What's Changed

• Average e0 by @davkovacs in #4
• Error tables by @davkovacs in #6
• make mace compatible with pytorch lightning by @felixmusil in #9
• Dipole MACE model by @davkovacs in #14
• small bug fix of compute_energy flag for model=MACE by @davkovacs in #16
• Enable per-config weight in mace data reading by @bernstei in #19
• bugfix. by @wcwitt in #28
• Changes required for LAMMPS integration by @wcwitt in #29
• Per config energy/forces/stress/virials weight by @bernstei in #22
• ASE Calculator stress by @bernstei in #26
• Change stress to Voigt notation by @vue1999 in #33
• add num_interactions for access from torchscript-ified models. by @wcwitt in #39
• stress tweaks. by @wcwitt in #49
• sort instructions in tp_out_irreps_with_instructions by @mariogeiger in #51
• torchscript tweaks. by @wcwitt in #50
• Update lammps_mace by @wcwitt in #55
• openmm-interop compatibility changes by @jharrymoore in #62
• SWA fixes and improvements by @davkovacs in #61
• update installation instructions in readme by @stenczelt in #56
• Weights and Biases support by @davkovacs in #70
• Debug and clean up evaluation code by @davkovacs in #72

New Contributors

• @davkovacs made their first contribution in #4
• @felixmusil made their first contribution in #9
• @bernstei made their first contribution in #19
• @wcwitt made their first contribution in #28
• @vue1999 made their first contribution in #33
• @mariogeiger made their first contribution in #51
• @jharrymoore made their first contribution in #62
• @stenczelt made their first contribution in #56

Full Changelog: https://github.com/ACEsuit/mace/commits/v0.2.0