Source code for pyiron.dft.master.convergence_encut_serial

# 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__ = "Jan Janssen"
__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, eps=0.005): import numpy as np if len(self) > 1: prev_job_eng = self[-2]["output/generic/energy_tot"] last_job_eng = self[-1]["output/generic/energy_tot"] if np.abs(prev_job_eng - last_job_eng) < eps: return True ham_prev = self[-1] encut_new = ham_prev.get_encut() + 100 job_name = self.get_initial_child_name() + "_" + str(encut_new) ham_next = ham_prev.restart(job_name=job_name) ham_next.set_encut(encut_new) return ham_next
[docs]class ConvEncutSerial(SerialMaster): """ Args: project: job_name: """ def __init__(self, project, job_name): super(ConvEncutSerial, self).__init__(project, job_name=job_name) self.__name__ = "ConvEncutSerial" self.__version__ = "0.0.2" if ( not self["input/convergence_goal"] or self["input/convergence_goal"] == "None" ): self.set_goal(convergence_goal, eps=0.005)
[docs] def create_next(self, job_name=None): """ Args: job_name: Returns: """ ham_prev = self[-1] encut_new = ham_prev.get_encut() + 100 job_name = self.get_initial_child_name() + "_" + str(encut_new) ham_next = ham_prev.restart(job_name=job_name) ham_next.set_encut(encut_new) return ham_next