Source code for pyiron.atomistics.master.convergence_volume

# coding: utf-8
# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
# Distributed under the terms of "New BSD License", see the LICENSE file.

from __future__ import print_function
from pyiron.atomistics.master.serial import SerialMaster

__author__ = "Yury Lysogorskiy"
__copyright__ = (
    "Copyright 2020, Max-Planck-Institut für Eisenforschung GmbH - "
    "Computational Materials Design (CM) Department"
)
__version__ = "1.0"
__maintainer__ = "Jan Janssen"
__email__ = "janssen@mpie.de"
__status__ = "development"
__date__ = "Sep 1, 2017"


[docs]def convergence_goal(self, **qwargs): import numpy as np eps = 0.01 if "eps" in qwargs: eps = qwargs["eps"] latt_in = self[-1].structure.get_volume() ** (1 / 3) latt_out = self[-1].get_structure().get_volume() ** (1 / 3) if np.max(np.abs(latt_out - latt_in)) < eps: return True else: return self.create_next()
[docs]class ConvergenceVolume(SerialMaster): """ Args: project: job_name: """ def __init__(self, project, job_name): super(ConvergenceVolume, self).__init__(project, job_name=job_name) self.__name__ = "ConvergenceVolume" self.__version__ = "0.0.2" if not self["input/convergence_goal"]: self.set_goal(convergence_goal, eps=0.005)
[docs] def create_next(self, job_name=None): """ Args: job_name: Returns: """ ham_first_job_name = self.project.db.get_item_by_id(self.child_ids[0])["job"] if job_name is None: job_name = ham_first_job_name + "_" + str(len(self)) return super(ConvergenceVolume, self).create_next(job_name=job_name)