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Last pushed: 3 months ago
Short Description
SimPhoNy common package with LAMMPS engine included.
Full Description

simphony-lammps

The LAMMPS engine-wrapper for the SimPhoNy framework (www.simphony-project.eu).

.. image:: https://travis-ci.org/simphony/simphony-lammps.svg?branch=master
:target: https://travis-ci.org/simphony/simphony-lammps
:alt: Build status

.. image:: http://codecov.io/github/simphony/simphony-lammps/coverage.svg?branch=master
:target: http://codecov.io/github/simphony/simphony-lammps?branch=master
:alt: Test coverage

.. image:: https://readthedocs.org/projects/simphony-lammps/badge/?version=master
:target: https://readthedocs.org/projects/simphony-lammps/?badge=master
:alt: Documentation Status

.. image:: https://img.shields.io/docker/automated/jrottenberg/ffmpeg.svg
:target: https://hub.docker.com/r/simphony/simphony-lammps/
:alt: Docker Image

Repository

simphony-lammps is hosted on github: https://github.com/simphony/simphony-lammps

Requirements

  • pyyaml >= 3.11
  • simphony-common_ >= 0.2.0

Optional requirements


To support the documentation built you need the following packages:

- sphinx >= 1.2.3
- sphinxcontrib-napoleon >= 0.2.10

Installation
------------

The package requires python 2.7.x. Installation is based on setuptools::

    # build and install
    python setup.py install

or::

    # build for in-place development
    python setup.py develop

LAMMPS installation

This engine-wrapper uses LAMMPS Molecular Dynamics Simulator. A recent stable
version (10 Aug 2015, tagged r13864) of LAMMPS is supported and has been
tested. See install_lammps.sh for an example installation instructions.
For general LAMMPS install information, see http://lammps.sandia.gov/index.html

LAMMPS installation varies depending on which interface is being used. See the
manual for more details.

Usage

After installation, the user should be able to import the lammps engine plugin module by::

from simphony.engine import lammps
engine = lammps.LammpsWrapper()

Testing

To run the full test-suite run::

python -m unittest discover

Documentation

To build the documentation in the doc/build directory run::

python setup.py build_sphinx

.. note::

- One can use the --help option with a setup.py command
  to see all available options.
- The documentation will be saved in the ``./build`` directory.

Directory structure

  • simlammps -- hold the lammps wrapper implementation

    • bench - benchmarking
    • common - contains general global files
    • config - holds configuration related files
    • internal - internal library communication with LAMMPS
    • io -- file-io related communication with LAMMPS
    • testing -- testing related utilities
  • examples -- holds different examples
  • doc -- Documentation related files

    • source -- Sphinx rst source files
    • build -- Documentation build directory, if documentation has been generated
      using the make script in the doc directory.

.. _simphony-common: https://github.com/simphony/simphony-common

EDM deployment

Enthought Deployment Manager packages can be created with::

python edmsetup.py egg

See documentation in simphony/buildrecipes-common for more information

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simphony
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