DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
Refactor covalent_map and pairs argument.
Detail:
Now covalent_map is merged to NeighborList class, and nblist.pairs not return a (N, 3) array, which new column equivalent to previous covalent_map[pairs[:, 0], pairs[:, 1]].
All the calculators have been updated to the new format of pairs, and all tests pass.
Refactor
covalent_mapandpairsargument. Detail: Nowcovalent_mapis merged toNeighborListclass, andnblist.pairsnot return a(N, 3)array, which new column equivalent to previouscovalent_map[pairs[:, 0], pairs[:, 1]]. All the calculators have been updated to the new format ofpairs,and all tests pass.