/
convergence_encut_serial.py
68 lines (55 loc) · 1.95 KB
/
convergence_encut_serial.py
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# 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"
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
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)
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