Created PyLammps documentation

Based on material presented during MD Workshop at Temple University in
August 2016.
This commit is contained in:
Richard Berger
2016-11-18 23:58:57 -07:00
parent 4b51719e67
commit 2383c31f15
18 changed files with 3059 additions and 4 deletions

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from mpi4py import MPI
from lammps import PyLammps
L = PyLammps()
L.file('in.melt')
if MPI.COMM_WORLD.rank == 0:
pe = L.eval("pe")
print("Potential Energy:", pe)