lammps

History

Richard Berger 2383c31f15 Created PyLammps documentation Based on material presented during MD Workshop at Temple University in August 2016.		2016-11-18 23:58:57 -07:00
..
dihedrals	Created PyLammps documentation	2016-11-18 23:58:57 -07:00
montecarlo	Created PyLammps documentation	2016-11-18 23:58:57 -07:00
mpi4py	Created PyLammps documentation	2016-11-18 23:58:57 -07:00
.gitignore	Created PyLammps documentation	2016-11-18 23:58:57 -07:00
README	Created PyLammps documentation	2016-11-18 23:58:57 -07:00
interface_usage.ipynb	Created PyLammps documentation	2016-11-18 23:58:57 -07:00
interface_usage_bonds.ipynb	Created PyLammps documentation	2016-11-18 23:58:57 -07:00
simple.ipynb	Created PyLammps documentation	2016-11-18 23:58:57 -07:00

README

# Compile LAMMPS as shared library

git clone https://github.com/lammps/lammps.git
cd lammps/src
python Make.py -m mpi -png -s ffmpeg exceptions -a file

make -j 4 mode=shlib auto
cd ../..

# Install Python package

virtualenv testing
source testing/bin/activate

(testing) cd lammps/python
(testing) python install.py
(testing) pip install jupyter matplotlib mpi4py

(testing) cd ../../examples

# Launch jupter and work inside browser

(testing) jupyter notebook

# Use Ctrl+c to stop jupyter

# finally exit the virtualenv
(testing) deactivate