botorch implements batch acquisition functions. Many tools would benefit from batch evaluation (e.g., 4, 8, 10, etc. energy and relaxation in parallel).
[ ] generate batch of candidates
[ ] separate TorchANI from ASE (may need constrained dihedral optimization)
botorchimplements batch acquisition functions. Many tools would benefit from batch evaluation (e.g., 4, 8, 10, etc. energy and relaxation in parallel).