Tasks.forces_parallel module

ParaMol module with auxiliary functions to perform parallel computation of ab initio properties.

ParaMol.Tasks.forces_parallel.qm_parallel(conformations, qm_wrapper, label)

Method that can be used as a callback function for the parallel computation of QM forces and energies.

Parameters

  • conformations (np.array) – Array with conformations

  • qm_wrapper (any ParaMol QM_engine) – Instance of QM wrapper

  • label (str) – Label of the