v0.9.5

[YutackPark]

With first CHANGELOG.md

[0.9.5]

Note

This version is not stable, but I tag it as v0.9.5 before making further changes. LAMMPS pair_e3gnn_parallel.* should be re-compiled for the below changes regarding LAMMPS parallel. This is the first changelog and may not reflect all the changes.

Added

• Stress compute for LAMMPS sevennet parallel
• sevenn_inference now takes .extxyz input
• sevenn_inference gives MAE error
• Experimental sevenn_inference on the fly graph build option

  Changed

• [Breaking] Parallel LAMMPS model changed, old deployed parallel models will not work
• [Breaking] Parallel LAMMPS takes the directory of potentials as input. Accordingly, sevenn_get_model -p creates a folder with potentials.
• [Breaking] Except for serial LAMMPS models, force and stress are computed from gradients of edge vectors, not positions.
• Separate interaction block from model build
• Add typing for most of functions
• Remove clang pre-commit hook as it breaks lammps pair files
• torch.load with weights_only=False
• Line length limit 80 -> 85
• Refactor

  Fixed

• Correct batch size for SevenNet-0(11July2024)

[0.9.4] - 2024-08-26

Added

• D3 correction (contributed from dambi3613) for LAMMPS serial