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Merge remote-tracking branch 'origin/master' into python_interface_guide

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Richard Berger
2020-09-15 10:45:28 -04:00
parent 7b869e8ee8 50b80e078d
commit b20b234ebe
10 changed files with 194 additions and 251 deletions
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24
python/lammps.py
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@ -332,6 +332,8 @@ class lammps(object):
self.lib.lammps_version.argtypes = [c_void_p]
self.lib.lammps_get_mpi_comm.argtypes = [c_void_p]
self.lib.lammps_decode_image_flags.argtypes = [self.c_imageint, POINTER(c_int*3)]
self.lib.lammps_extract_atom.argtypes = [c_void_p, c_char_p]
@ -601,6 +603,28 @@ class lammps(object):
# -------------------------------------------------------------------------
def get_mpi_comm(self):
"""Get the MPI communicator in use by the current LAMMPS instance
This is a wrapper around the :cpp:func:`lammps_get_mpi_comm` function
of the C-library interface. It will return ``None`` if either the
LAMMPS library was compiled without MPI support or the mpi4py
Python module is not available.
:return: MPI communicator
:rtype: MPI_Comm
"""
if self.has_mpi4py and self.has_mpi_support:
from mpi4py import MPI
f_comm = self.lib.lammps_get_mpi_comm(self.lmp)
c_comm = MPI.Comm.f2py(f_comm)
return c_comm
else:
return None
# -------------------------------------------------------------------------
def file(self, path):
"""Read LAMMPS commands from a file.