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sphinx.py
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sphinx.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.
import warnings
from pyiron.sphinx.interactive import SphinxInteractive
__author__ = "Osamu Waseda, 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"
class Sphinx(SphinxInteractive):
"""
Class to setup and run Sphinx simulations which is a derivative of pyiron_atomistics.job.generic.GenericJob.
The functions in these modules are written in such the function names and attributes are very generic
(get_structure(), molecular_dynamics(), version) but the functions are written to handle Sphinx specific input and
output.
Args:
project: Project object (defines path where job will be created and stored)
job_name (str): name of the job (must be unique within this project path)
"""
def __init__(self, project, job_name):
super(Sphinx, self).__init__(project, job_name)
self.__name__ = "Sphinx"
self.__version__ = (
None
) # Reset the version number to the executable is set automatically
self._executable_activate(enforce=True)