Created PyLammps documentation

11. Python interface to LAMMPS :h3

LAMMPS can work together with Python in two ways.  First, Python can

LAMMPS can work together with Python in three ways.  First, Python can

wrap LAMMPS through the "LAMMPS library

interface"_Section_howto.html#howto_19, so that a Python script can

create one or more instances of LAMMPS and launch one or more

simulations.  In Python lingo, this is "extending" Python with LAMMPS.

Second, LAMMPS can use the Python interpreter, so that a LAMMPS input

Second, the low-level Python interface can be used indirectly through the

PyLammps and IPyLammps wrapper classes in Python. These wrappers try to

simplify the usage of LAMMPS in Python by providing an object-based interface

to common LAMMPS functionality. It also reduces the amount of code necessary to

parameterize LAMMPS scripts through Python and makes variables and computes

directly accessible. See "PyLammps interface"_#py_9 for more details.

Third, LAMMPS can use the Python interpreter, so that a LAMMPS input

script can invoke Python code, and pass information back-and-forth

between the input script and Python functions you write.  The Python

code can also callback to LAMMPS to query or change its attributes.

In Python lingo, this is "embedding" Python in LAMMPS.

This section describes how to do both.

This section describes how to use these three approaches.

11.1 "Overview of running LAMMPS from Python"_#py_1

11.2 "Overview of using Python from a LAMMPS script"_#py_2

11.5 "Extending Python with MPI to run in parallel"_#py_5

11.6 "Testing the Python-LAMMPS interface"_#py_6

11.7 "Using LAMMPS from Python"_#py_7

11.8 "Example Python scripts that use LAMMPS"_#py_8 :ul

11.8 "Example Python scripts that use LAMMPS"_#py_8

11.9 "PyLammps interface"_#py_9 :ul

If you are not familiar with it, "Python"_http://www.python.org is a

powerful scripting and programming language which can essentially do

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11.9 PyLammps interface :link(py_9),h4

Please see the "PyLammps Tutorial"_tutorial_pylammps.html.