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avoid loading mpi4py if the LAMMPS executable has been built without MPI

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Axel Kohlmeyer
2021-02-16 14:38:03 -05:00
parent 286a15c452
commit f929e57261
1 changed files with 13 additions and 12 deletions
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25
python/lammps/core.py
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@ -286,15 +286,16 @@ class lammps(object):
self.lib.lammps_fix_external_set_energy_global = [c_void_p, c_char_p, c_double]
self.lib.lammps_fix_external_set_virial_global = [c_void_p, c_char_p, POINTER(c_double)]
# detect if Python is using version of mpi4py that can pass a communicator
# detect if Python is using a version of mpi4py that can pass communicators
# only needed if LAMMPS has been compiled with MPI support.
self.has_mpi4py = False
try:
from mpi4py import __version__ as mpi4py_version
# tested to work with mpi4py versions 2 and 3
self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
except:
pass
if self.has_mpi_support:
try:
from mpi4py import __version__ as mpi4py_version
# tested to work with mpi4py versions 2 and 3
self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
except:
pass
# if no ptr provided, create an instance of LAMMPS
# don't know how to pass an MPI communicator from PyPar
@ -307,18 +308,18 @@ class lammps(object):
if not ptr:
# with mpi4py v2, can pass MPI communicator to LAMMPS
# with mpi4py v2+, we can pass MPI communicators to LAMMPS
# need to adjust for type of MPI communicator object
# allow for int (like MPICH) or void* (like OpenMPI)
if self.has_mpi4py and self.has_mpi_support:
if self.has_mpi_support and self.has_mpi4py:
from mpi4py import MPI
self.MPI = MPI
if comm:
if not self.has_mpi4py:
raise Exception('Python mpi4py version is not 2 or 3')
if not self.has_mpi_support:
raise Exception('LAMMPS not compiled with real MPI library')
if not self.has_mpi4py:
raise Exception('Python mpi4py version is not 2 or 3')
if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int):
MPI_Comm = c_int
else: