class pfp_api_client.pfp.calculators.ase_calculator.ASECalculator(estimator: Estimator)#

Bases: Calculator

ASECalculator is a derivation of ase.calculators.calculator.
Usually this will be used from ase.Atoms object.
It can be safe to have multiple instances of ASECalculator running
concurrently in different threads, as long as they do not share
the same Estimator instance. It is not safe to use a single
instance of ASECalculator concurrently and trying to do so will
likely raise a ConcurrentUseDetected exception.

Parameters:

estimator (Estimator) – PFP Estimator

atoms: Optional[Atoms]#
calculate(atoms: Optional[Atoms] = None, properties: Optional[Sequence[str]] = None, system_changes: Sequence[str] = [‘positions’, ‘numbers’, ‘cell’, ‘pbc’, ‘initial_charges’, ‘initial_magmoms’]) → None#

Do the calculation. This function will be called from various ASE objects such as ase.optimizer or ase.md classes.

Parameters:

  • atoms – ase.Atoms object.

  • properties – Sequence of what needs to be calculated. Current supported values are ‘energy’, ‘forces’, ‘stress’, and ‘charges’.

  • system_changes – Sequence of what has changed since last calculation.

current_messages: Set[MessageEnum]#
estimator: Estimator#
set_default_properties(default_properties: Sequence[str]) → None#

Specify the properties that are always calculated.