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Use oversubscribe option only for Dask clusters #78

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Use oversubscribe option only for Dask clusters #78

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57baf7a
add local option
srmnitc Dec 21, 2021
cca0b0c
Merge branch 'pyiron:master' into master
srmnitc Mar 4, 2022
5d459ce
black
jan-janssen Mar 4, 2022
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1 change: 1 addition & 0 deletions pylammpsmpi/lammps_wrapper.py
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Original file line number Diff line number Diff line change
Expand Up @@ -33,6 +33,7 @@ def __init__(self, cores=1, working_directory=".", client=None, mode="local"):
LammpsBase,
cores=self.cores,
working_directory=self.working_directory,
local=False,
actor=True,
)
self.lmp = fut.result()
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16 changes: 14 additions & 2 deletions pylammpsmpi/utils/lammps.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,17 +20,29 @@


class LammpsBase:
def __init__(self, cores=8, working_directory="."):
def __init__(self, cores=8, working_directory=".", local=True):
self.cores = cores
self.working_directory = working_directory
self._process = None
self.local = local

def start_process(self):
executable = os.path.join(
os.path.dirname(os.path.abspath(__file__)), "../mpi", "lmpmpi.py"
)
if self.local:
command_array = ["mpiexec", "-n", str(self.cores), "python", executable]
else:
command_array = [
"mpiexec",
"--oversubscribe",
"-n",
str(self.cores),
"python",
executable,
]
self._process = subprocess.Popen(
["mpiexec", "--oversubscribe", "-n", str(self.cores), "python", executable],
command_array,
stdout=subprocess.PIPE,
stderr=None,
stdin=subprocess.PIPE,
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