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Use pympipool socket interface #106

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Merged
merged 4 commits into from
Jun 7, 2023
Merged

Use pympipool socket interface #106

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66bca74
Use pympipool socket interface
jan-janssen Jun 7, 2023
e4f47ce
update pympipool to 0.4.2
jan-janssen Jun 7, 2023
20632cd
fix dependencies
jan-janssen Jun 7, 2023
d92313f
use cloudpickle
jan-janssen Jun 7, 2023
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4 changes: 3 additions & 1 deletion .ci_support/environment-mpich.yml
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Expand Up @@ -5,9 +5,11 @@ dependencies:
- coverage
- codacy-coverage
- lammps >=2022.06.23
- mpi4py =3.1.4
- mpich
- numpy
- distributed
- dask-jobqueue
- cloudpickle =2.2.1
- mpi4py =3.1.4
- pympipool =0.4.2
- pyzmq =25.1.0
4 changes: 3 additions & 1 deletion .ci_support/environment-openmpi.yml
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Expand Up @@ -5,9 +5,11 @@ dependencies:
- coverage
- codacy-coverage
- lammps >=2022.06.23
- mpi4py =3.1.4
- openmpi
- numpy
- distributed
- dask-jobqueue
- cloudpickle =2.2.1
- mpi4py =3.1.4
- pympipool =0.4.2
- pyzmq =25.1.0
4 changes: 4 additions & 0 deletions binder/environment.yml
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Expand Up @@ -8,3 +8,7 @@ dependencies:
- pytest
- distributed
- dask-jobqueue
- cloudpickle =2.2.1
- mpi4py =3.1.4
- pympipool =0.4.2
- pyzmq =25.1.0
7 changes: 4 additions & 3 deletions pylammpsmpi/mpi/lmpmpi.py
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Expand Up @@ -5,7 +5,7 @@
from ctypes import c_double, c_int
from mpi4py import MPI
import numpy as np
import pickle
import cloudpickle
import sys
import zmq
from lammps import lammps
Expand Down Expand Up @@ -311,6 +311,7 @@ def installed_packages(funct_args):

def set_fix_external_callback(funct_args):
job.set_fix_external_callback(*funct_args)
return 1


def get_neighlist(funct_args):
Expand Down Expand Up @@ -472,7 +473,7 @@ def _gather_data_from_all_processors(data):
socket.connect("tcp://localhost:" + port_selected)
while True:
if MPI.COMM_WORLD.rank == 0:
input_dict = pickle.loads(socket.recv())
input_dict = cloudpickle.loads(socket.recv())
# with open('process.txt', 'a') as file:
# print('Input:', input_dict, file=file)
else:
Expand All @@ -488,4 +489,4 @@ def _gather_data_from_all_processors(data):
if MPI.COMM_WORLD.rank == 0 and output is not None:
# with open('process.txt', 'a') as file:
# print('Output:', output, file=file)
socket.send(pickle.dumps(output))
socket.send(cloudpickle.dumps({"r": output}))
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