batch_optimizer module

Full Documentation for hippynn.optimizer.batch_optimizer module. Click here for a summary page.

class Optimizer(model, algorithm=<class 'hippynn.optimizer.algorithms.BFGSv3'>, dump_traj=False, device=None, relocate_optimizer=False, force_key=None, force_sign=None)

Bases: object

dump_a_step(numbers, coords, padding_number=0, prefix_list=None)