enable LAMMPS/VASP coupling to work w/out using VASP
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@ -36,9 +36,11 @@ You can leave off the -z if you do not have ZMQ on your system.
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Prepare to use VASP and the vasp_wrapper.py script
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You can run the vasp_wrap.py script as-is to test that the
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coupling between it and LAMMPS is functional. But the as-is
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version will not attempt to run VASP.
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You can run the vasp_wrap.py script as-is to test that the coupling
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between it and LAMMPS is functional. This will use the included
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vasprun.xml file output by a previous VASP run.
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But the as-is version of vasp_wrap.py will not attempt to run VASP.
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To do this, you must edit the 1st vaspcmd line at the top of
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vasp_wrapper.py to be the launch command needed to run VASP on your
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@ -63,6 +65,8 @@ Note that the POSCAR_template file should be matched to the LAMMPS
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input script (# of atoms and atom types, box size, etc). The provided
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POSCAR_W matches in.client.W.
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Once you run VASP yourself, the vasprun.xml file will be overwritten.
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NOTE: explain how vasp_wrapper.py finds the cslib.py wrapper on the
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CSlib to import.
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12329
examples/COUPLE/lammps_vasp/vasprun.xml
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12329
examples/COUPLE/lammps_vasp/vasprun.xml
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