Use new pympipool interface

.ci_support/environment-mpich.yml

@@ -8,6 +8,6 @@ dependencies:
   - mpich
   - numpy =1.23.5
   - mpi4py =3.1.4
-  - pympipool =0.5.6
+  - pympipool =0.6.0
   - ase =3.22.1
   - scipy =1.10.1

.ci_support/environment-openmpi.yml

@@ -8,6 +8,6 @@ dependencies:
   - openmpi
   - numpy =1.23.5
   - mpi4py =3.1.4
-  - pympipool =0.5.6
+  - pympipool =0.6.0
   - ase =3.22.1
   - scipy =1.10.1

pylammpsmpi/mpi/lmpmpi.py

@@ -8,10 +8,10 @@
 import sys
 from lammps import lammps
 from pympipool import (
-    connect_to_socket_interface,
-    send_result,
-    close_connection,
-    receive_instruction,
+    interface_connect,
+    interface_send,
+    interface_shutdown,
+    interface_receive,
 )
 
 __author__ = "Sarath Menon, Jan Janssen"
@@ -463,37 +463,40 @@ def _gather_data_from_all_processors(data):
 
 
 def _run_lammps_mpi(argument_lst):
+    index_selected = argument_lst.index("--zmqport")
+    port_selected = argument_lst[index_selected + 1]
+    if "--host" in argument_lst:
+        index_selected = argument_lst.index("--host")
+        host = argument_lst[index_selected + 1]
+    else:
+        host = "localhost"
+    argument_red_lst = argument_lst[:index_selected]
     if MPI.COMM_WORLD.rank == 0:
-        port_selected = argument_lst[argument_lst.index("--zmqport") + 1]
-        if "--host" in argument_lst:
-            host = argument_lst[argument_lst.index("--host") + 1]
-        else:
-            host = "localhost"
-        context, socket = connect_to_socket_interface(host=host, port=port_selected)
+        context, socket = interface_connect(host=host, port=port_selected)
     else:
         context, socket = None, None
     # Lammps executable
     args = ["-screen", "none"]
-    if len(argument_lst) > 3:
-        args.extend(argument_lst[3:])
+    if len(argument_red_lst) > 1:
+        args.extend(argument_red_lst[1:])
     job = lammps(cmdargs=args)
     while True:
         if MPI.COMM_WORLD.rank == 0:
-            input_dict = receive_instruction(socket=socket)
+            input_dict = interface_receive(socket=socket)
         else:
             input_dict = None
         input_dict = MPI.COMM_WORLD.bcast(input_dict, root=0)
         if "shutdown" in input_dict.keys() and input_dict["shutdown"]:
             job.close()
             if MPI.COMM_WORLD.rank == 0:
-                send_result(socket=socket, result_dict={"result": True})
-                close_connection(socket=socket, context=context)
+                interface_send(socket=socket, result_dict={"result": True})
+                interface_shutdown(socket=socket, context=context)
             break
         output = select_cmd(input_dict["command"])(
             job=job, funct_args=input_dict["args"]
         )
         if MPI.COMM_WORLD.rank == 0 and output is not None:
-            send_result(socket=socket, result_dict={"result": output})
+            interface_send(socket=socket, result_dict={"result": output})
 
 
 if __name__ == "__main__":

pylammpsmpi/wrapper/concurrent.py

@@ -6,7 +6,7 @@
 import socket
 from concurrent.futures import Future
 from queue import Queue
-from pympipool import RaisingThread, SocketInterface, cancel_items_in_queue
+from pympipool import RaisingThread, cancel_items_in_queue, interface_bootup
 
 
 __author__ = "Sarath Menon, Jan Janssen"
@@ -21,67 +21,35 @@
 __date__ = "Feb 28, 2020"
 
 
-def _initialize_socket(
-    interface,
-    cmdargs,
-    cwd,
-    cores,
-    oversubscribe=False,
-    enable_flux_backend=False,
-    enable_slurm_backend=False,
-):
-    port_selected = interface.bind_to_random_port()
-    executable = os.path.join(
-        os.path.dirname(os.path.abspath(__file__)), "../mpi", "lmpmpi.py"
-    )
-    if enable_flux_backend:
-        cmds = ["flux", "run"]
-    elif enable_slurm_backend:
-        cmds = ["srun"]
-    else:
-        cmds = ["mpiexec"]
-    if oversubscribe:
-        cmds += ["--oversubscribe"]
-    cmds += [
-        "-n",
-        str(cores),
-        "python",
-        executable,
-        "--zmqport",
-        str(port_selected),
-    ]
-    if enable_flux_backend or enable_slurm_backend:
-        cmds += [
-            "--host",
-            socket.gethostname(),
-        ]
-    if cmdargs is not None:
-        cmds.extend(cmdargs)
-    interface.bootup(command_lst=cmds, cwd=cwd)
-    return interface
-
-
 def execute_async(
     future_queue,
-    cmdargs,
-    cores,
+    cmdargs=None,
+    cores=1,
     oversubscribe=False,
     enable_flux_backend=False,
     enable_slurm_backend=False,
     cwd=None,
     queue_adapter=None,
     queue_adapter_kwargs=None,
 ):
-    interface = _initialize_socket(
-        interface=SocketInterface(
-            queue_adapter=queue_adapter, queue_adapter_kwargs=queue_adapter_kwargs
-        ),
-        cmdargs=cmdargs,
+    executable = os.path.join(
+        os.path.dirname(os.path.abspath(__file__)), "../mpi", "lmpmpi.py"
+    )
+    if cmdargs is not None:
+        command_lst = ["python", executable] + cmdargs
+    else:
+        command_lst = ["python", executable]
+    interface = interface_bootup(
+        command_lst=command_lst,
         cwd=cwd,
         cores=cores,
+        gpus_per_core=0,
+        oversubscribe=oversubscribe,
         enable_flux_backend=enable_flux_backend,
         enable_slurm_backend=enable_slurm_backend,
-        oversubscribe=oversubscribe,
+        queue_adapter=queue_adapter,
+        queue_type=None,
+        queue_adapter_kwargs=queue_adapter_kwargs,
     )
     while True:
         task_dict = future_queue.get()

setup.py

@@ -27,7 +27,7 @@
     keywords='lammps, mpi4py',
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[
-        "mpi4py==3.1.4", "pympipool==0.5.6", "numpy==1.23.5"
+        "mpi4py==3.1.4", "pympipool==0.6.0", "numpy==1.23.5"
     ],
     extras_require={
         "ase": ["ase==3.22.1", "scipy==1.10.1"],