Source code for matador.calculators.calculator

# coding: utf-8
# Distributed under the terms of the MIT License.

""" This file implements the abstract Calculator class for use
with compute.

import abc
from matador.utils.errors import CalculationError

[docs]class Calculator: """Base class for Calculator objects, with some useful methods and abstract methods. """ def __init__(self, calculation_parameters): self._initial_calculation_parameters = {} self._task = calculation_parameters["task"]
[docs] @staticmethod @abc.abstractmethod def verify_calculation_parameters(calculation_parameters, structure): """Verify if the parameters passed make sense for this calculator. Mutates the input dict if required. Parameters: calculation_parameters (dict): contains global parameters, i.e. non-structure-specific parameters. structure (dict): contains the structure. Raises: InputError: if verification fails, with a (hopefully) helpful message. """ return
[docs] @staticmethod def verify_simulation_cell(structure): """Run some checks on the structure. Parameters: structure (dict): dictionary containing the structure. Raises: CalculationError: if cell is pathological. """ errors = [] if all([angle < 30 for angle in structure["lattice_abc"][1]]): msg = "Cell is pathological (at least one angle < 30)." errors.append(msg) # TODO: check overlapping atoms if errors: raise CalculationError(". ".join(errors))
[docs] def do_memcheck(self): """If possible, do a dryrun of the code to estimate memory usage. Returns: int: estimated memory usage in MB. 0 if method not implemented. """