Merge pull request #108 from pyiron/pympipool_update

update pympipool to 0.5.0

Author: jan-janssen

.ci_support/environment-mpich.yml

@@ -11,5 +11,5 @@ dependencies:
   - dask-jobqueue
   - cloudpickle =2.2.1
   - mpi4py =3.1.4
-  - pympipool =0.4.2
+  - pympipool =0.5.0
   - pyzmq =25.1.0

.ci_support/environment-openmpi.yml

@@ -11,5 +11,5 @@ dependencies:
   - dask-jobqueue
   - cloudpickle =2.2.1
   - mpi4py =3.1.4
-  - pympipool =0.4.2
+  - pympipool =0.5.0
   - pyzmq =25.1.0

binder/environment.yml

@@ -10,5 +10,5 @@ dependencies:
 - dask-jobqueue
 - cloudpickle =2.2.1
 - mpi4py =3.1.4
-- pympipool =0.4.2
+- pympipool =0.5.0
 - pyzmq =25.1.0

pylammpsmpi/mpi/lmpmpi.py

@@ -479,17 +479,19 @@ def _run_lammps_mpi(argument_lst):
         else:
             input_dict = None
         input_dict = MPI.COMM_WORLD.bcast(input_dict, root=0)
-        if input_dict["c"] == "close":
+        if "shutdown" in input_dict.keys() and input_dict["shutdown"]:
             if MPI.COMM_WORLD.rank == 0:
                 socket.close()
                 context.term()
             job.close()
             break
-        output = select_cmd(input_dict["c"])(job=job, funct_args=input_dict["d"])
+        output = select_cmd(input_dict["command"])(
+            job=job, funct_args=input_dict["args"]
+        )
         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(cloudpickle.dumps({"r": output}))
+            socket.send(cloudpickle.dumps({"result": output}))
 
 
 if __name__ == "__main__":

pylammpsmpi/utils/lammps.py

@@ -51,7 +51,7 @@ def start_process(self):
 
     def _send_and_receive_dict(self, command, data=None):
         return self._interface.send_and_receive_dict(
-            input_dict={"c": command, "d": data}
+            input_dict={"command": command, "args": data}
         )
 
     def _send(self, command, data=None):
@@ -70,7 +70,7 @@ def _send(self, command, data=None):
         -------
         None
         """
-        self._interface.send_dict({"c": command, "d": data})
+        self._interface.send_dict({"command": command, "args": data})
 
     def _receive(self):
         """

setup.py

@@ -26,7 +26,7 @@
     keywords='lammps, mpi4py',
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[
-        "cloudpickle==2.2.1", "mpi4py==3.1.4", "pympipool==0.4.2", "pyzmq==25.1.0",
+        "cloudpickle==2.2.1", "mpi4py==3.1.4", "pympipool==0.5.0", "pyzmq==25.1.0",
     ],
     cmdclass=versioneer.get_cmdclass(),
 )