Merge branch 'main' into function_access

Author: jan-janssen

.ci_support/environment-mpich.yml

@@ -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

.ci_support/environment-openmpi.yml

@@ -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

binder/environment.yml

@@ -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

pylammpsmpi/mpi/lmpmpi.py

@@ -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
@@ -305,6 +305,7 @@ def installed_packages(job, funct_args):
 
 def set_fix_external_callback(job, funct_args):
     job.set_fix_external_callback(*funct_args)
+    return 1
 
 
 def get_neighlist(job, funct_args):
@@ -472,7 +473,7 @@ def _run_lammps_mpi(argument_lst):
     job = lammps(cmdargs=args)
     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:
@@ -488,7 +489,7 @@ def _run_lammps_mpi(argument_lst):
         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}))
 
 
 if __name__ == "__main__":