add Python/MDI info the examples/mdi/README
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@ -30,9 +30,29 @@ cd src
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make yes-mdi
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make yes-mdi
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make mode=shlib mpi
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make mode=shlib mpi
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To use the serial_driver.py example you will need Python 3 with Numpy
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-------------------------------------------------
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and mpi4py available in your Python. Make sure LAMMPS and Python are
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using same the same version of MPI.
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Examples 4 and 5 that use Python scripts as MDI drivers. For this you
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will need Python 3 with Numpy and mpi4py installed. Make sure LAMMPS
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and Python/mpi4py are using same the same version of MPI.
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You will also need MDI installed in your Python. You cannot use the
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LAMMPS build of the MDI library for this, b/c LAMMPS builds MDI as a
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static library, not shared, which Python requires.
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You can install MDI in your Python via conda:
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% conda install -c conda-forge pymdi=1.4.1
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or via pip:
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% pip install pymdi==1.4.1
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It is likely fine to leave off the version number, to get the latest
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MDI version. But to be safe, 1.4.1 is the version LAMMPS is currently
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using.
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-------------------------------------------------
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5 example use-cases are explained below.
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5 example use-cases are explained below.
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@ -40,7 +60,6 @@ In the first 3 examples, results running with MDI should be identical
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to running without MDI (alone log files). Example #4 has no non-MDI
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to running without MDI (alone log files). Example #4 has no non-MDI
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run. Example #5 results should match the non-MDI run of example #1.
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run. Example #5 results should match the non-MDI run of example #1.
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-------------------------------------------------
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-------------------------------------------------
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* Example #1 = run ab initio MD (AIMD)
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* Example #1 = run ab initio MD (AIMD)
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