emle._analyzer

The analyzer module contains analyzing output from EMLE simulations. This is an internal module used by the emle-analyze script when performing Error Analysis on the output of an EMLE simulation.

class emle._analyzer.EMLEAnalyzer(qm_xyz_filename, pc_xyz_filename, emle_base, backend=None, parser=None, q_total=None)[source]

Class for analyzing the output of an EMLE simulation.

Constructor.

Parameters:

  • qm_xyz_filename (str) – The path to the xyz trajectory file for the QM region.

  • pc_xyz_filename (str) – The path to the xyz trajectory file for the point charges.

  • emle_base (EMLEBase) – An EMLEBase model instance.

  • backend (torch.nn.Module, Backend) – The backend for in vacuo calculations.

  • parser (ORCAParser) – An ORCA parser instance.

  • q_total (int, float) – The total charge of the QM region.