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lammps.py
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lammps.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 pyiron.lammps.interactive import LammpsInteractive
__author__ = "Joerg Neugebauer, Sudarsan Surendralal, Jan Janssen"
__copyright__ = (
"Copyright 2019, Max-Planck-Institut für Eisenforschung GmbH - "
"- Computational Materials Design (CM) Department"
)
__version__ = "1.0"
__maintainer__ = "Sudarsan Surendralal"
__email__ = "surendralal@mpie.de"
__status__ = "production"
__date__ = "Sep 1, 2017"
class Lammps(LammpsInteractive):
"""
Class to setup and run and analyze LAMMPS simulations which is a derivative of
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
LAMMPS specific input/output.
Args:
project (pyiron.project.Project instance): Specifies the project path among other attributes
job_name (str): Name of the job
Attributes:
input (lammps.Input instance): Instance which handles the input
"""
def __init__(self, project, job_name):
super(Lammps, self).__init__(project, job_name)
self.__name__ = "Lammps"
self._executable_activate(enforce=True)