Source code for pyiron.lammps.lammps

# 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 2020, 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"


[docs]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)