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This folder contains several LAMMPS input scripts and a python module
file py_nve.py to demonstrate the use of the fix style python/move
to reimplement NVE using Python.
in.fix_python_move_nve_melt:
This is a version of the melt example which replaces the default NVE integrator
with a Python implementation. Fix python/move is used to create an
instance of the py_nve.NVE class which implements the required interface.
It demonstrates how to access LAMMPS data as numpy arrays. This gives direct
access to memory owned by the C++ code, allows easy manipulation through numpy
operations and avoids unnecessary copies.
in.fix_python_move_nve_melt_opt:
This version of the melt example uses NVE_Opt instead of NVE. While this Python
implementation is still much slower than the native version, it shows that
simple code transformations can lead to speedups.
in.fix_python_move_nve_melt_group:
This version of the melt example uses NVE_Group instead of NVE. In this case
the nve time integration is supposed to be only applied to a subset of the
system determined by the group "half".
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