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)