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add mpi4py url and expand/update the python with MPI introduction

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Axel Kohlmeyer
2020-01-24 11:27:43 -05:00
parent fa4d9ff0d8
commit c9cc13c2a6
1 changed files with 7 additions and 5 deletions
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doc/src/Python_mpi.rst
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@ -5,15 +5,17 @@ If you wish to run LAMMPS in parallel from Python, you need to extend
your Python with an interface to MPI. This also allows you to your Python with an interface to MPI. This also allows you to
make MPI calls directly from Python in your script, if you desire. make MPI calls directly from Python in your script, if you desire.
We recommend use of mpi4py: We have tested this with mpi4py and pypar:
* `PyPar <https://github.com/daleroberts/pypar>`_ * `MPI for Python <https://mpi4py.readthedocs.io/>`_
* `pypar <https://github.com/daleroberts/pypar>`_
As of version 2.0.0 it allows passing a custom MPI communicator to We recommend the use of mpi4py as it is the more complete MPI interface,
the LAMMPS constructor, which means one can easily run one or more and as of version 2.0.0 mpi4py allows passing a custom MPI communicator
to the LAMMPS constructor, which means one can easily run one or more
LAMMPS instances on subsets of the total MPI ranks. LAMMPS instances on subsets of the total MPI ranks.
To install mpi4py (version mpi4py-2.0.0 as of Oct 2015), unpack it To install mpi4py (version mpi4py-3.0.3 as of Nov 2019), unpack it
and from its main directory, type and from its main directory, type