Welcome to Simphony-Lammps’s documentation!¶
simphony-lammps¶
The LAMMPS engine-wrapper for the SimPhoNy framework (www.simphony-project.eu).
Repository¶
simphony-lammps is hosted on github: https://github.com/simphony/simphony-lammps-md
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()
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-md 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 thedoc
directory.