md.calculators.QMCalculator

class md.calculators.QMCalculator(*args: Any, **kwargs: Any)[source]

Basic calculator for interfacing quantum chemistry codes with SchNetPack molecular dynamics.

Calculator for interfacing the ORCA code package with SchNetPack molecular dynamics. Requires ORCA to be installed and an input file template. This template is a standard ORCA input file, with everything past the specification of coordinate format, charge and multiplicity removed (coordinates and final *). If desired, a Queuer can be give, which will attempt to send all jobs to a grid engine queue.

In general, the calculator will take the current System to generate inputs, perform the calculation with ORCA, extract data from the ouput file (useing the OrcaParser class) and update the System.

Parameters:

  • required_properties (list) – List of the property names which will be passed to the simulator

  • force_key (str) – Name of the property corresponding to the forces.

  • compdir (str) – Directory in which computations are performed.

  • qm_executable (str) – Path to the ORCA executable.

  • energy_unit (str, float) – Energy units returned by the internal computation model.

  • position_unit (str, float) – Unit conversion for the length used in the model computing all properties. E.g. if the model needs Angstrom, one has to provide the conversion factor converting from the atomic units used internally (Bohr) to Angstrom: 0.529177. Is used together with energy_unit to determine units of force and stress.

  • energy_key (str, optional) – Name of the property corresponding to the energy.

  • stress_key (str, optional) – Name of the property corresponding to the stress.

  • property_conversion (dict(float, str)) – Optional dictionary of conversion factors for other properties predicted by the model. Only changes the units used for logging the various outputs.

  • overwrite (bool) – Overwrite previous computation results. Default is true.

  • adaptive (bool) – Flag for adaptive sampling.