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Merge remote-tracking branch 'github/master' into collected-small-changes

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# Conflicts:
#	python/lammps/__init__.py
#	python/lammps/core.py
This commit is contained in:
Axel Kohlmeyer
2021-06-04 00:28:32 -04:00
parent 5599deae0a 2463c2dd71
commit 067fd48b57
35 changed files with 560 additions and 706 deletions
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15
python/lammps/core.py
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@ -100,7 +100,7 @@ class lammps(object):
try:
if ptr: self.lib = CDLL("",RTLD_GLOBAL)
except: # lgtm [py/catch-base-exception]
except OSError:
self.lib = None
# load liblammps.so unless name is given
@ -307,13 +307,12 @@ class lammps(object):
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: # lgtm [py/catch-base-exception]
except ImportError:
# ignore failing import
pass
# if no ptr provided, create an instance of LAMMPS
# don't know how to pass an MPI communicator from PyPar
# but we can pass an MPI communicator from mpi4py v2.0.0 and later
# we can pass an MPI communicator from mpi4py v2.0.0 and later
# no_mpi call lets LAMMPS use MPI_COMM_WORLD
# cargs = array of C strings from args
# if ptr, then are embedding Python in LAMMPS input script
@ -1134,10 +1133,10 @@ class lammps(object):
with ExceptionCheck(self):
if dtype == 0:
data = ((count*natoms)*c_int)()
self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
self.lib.lammps_gather_atoms(self.lmp,name,dtype,count,data)
elif dtype == 1:
data = ((count*natoms)*c_double)()
self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
self.lib.lammps_gather_atoms(self.lmp,name,dtype,count,data)
else:
return None
return data
@ -1150,10 +1149,10 @@ class lammps(object):
with ExceptionCheck(self):
if dtype == 0:
data = ((count*natoms)*c_int)()
self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
self.lib.lammps_gather_atoms_concat(self.lmp,name,dtype,count,data)
elif dtype == 1:
data = ((count*natoms)*c_double)()
self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
self.lib.lammps_gather_atoms_concat(self.lmp,name,dtype,count,data)
else:
return None
return data