Allow switching between MPI and srun as backends

.ci_support/environment-old.yml

@@ -5,6 +5,6 @@ dependencies:
 - openmpi
 - numpy =1.23.5
 - mpi4py =3.1.4
-- pympipool =0.7.0
+- pympipool =0.7.2
 - ase =3.20.1
 - scipy =1.9.3

pylammpsmpi/wrapper/ase.py

@@ -22,6 +22,7 @@ def __init__(
         log_file=None,
         library=None,
         diable_log_file=True,
+        use_srun=False,
     ):
         self._logger = logger
         self._prism = None
@@ -45,7 +46,9 @@ def __init__(
                 )
         else:
             self._interactive_library = LammpsBase(
-                cores=self._cores, working_directory=working_directory
+                cores=self._cores,
+                working_directory=working_directory,
+                use_srun=use_srun,
             )
 
     def interactive_lib_command(self, command):

pylammpsmpi/wrapper/concurrent.py

@@ -11,6 +11,7 @@
     interface_bootup,
     cancel_items_in_queue,
     MpiExecInterface,
+    SrunInterface,
 )
 
 
@@ -32,20 +33,29 @@ def execute_async(
     cores=1,
     oversubscribe=False,
     cwd=None,
+    use_srun=False,
 ):
     executable = os.path.join(
         os.path.dirname(os.path.abspath(__file__)), "..", "mpi", "lmpmpi.py"
     )
     cmds = [sys.executable, executable]
     if cmdargs is not None:
         cmds.extend(cmdargs)
-    interface = interface_bootup(
-        command_lst=cmds,
-        connections=MpiExecInterface(
+    if use_srun:
+        connection_interface = SrunInterface(
             cwd=cwd,
             cores=cores,
             oversubscribe=oversubscribe,
-        ),
+        )
+    else:
+        connection_interface = MpiExecInterface(
+            cwd=cwd,
+            cores=cores,
+            oversubscribe=oversubscribe,
+        )
+    interface = interface_bootup(
+        command_lst=cmds,
+        connections=connection_interface,
     )
     while True:
         task_dict = future_queue.get()
@@ -65,13 +75,15 @@ def __init__(
         oversubscribe=False,
         working_directory=".",
         cmdargs=None,
+        use_srun=False,
     ):
         self.cores = cores
         self.working_directory = working_directory
         self._future_queue = Queue()
         self._process = None
         self._oversubscribe = oversubscribe
         self._cmdargs = cmdargs
+        self._use_srun = use_srun
         self._start_process()
 
     def _start_process(self):
@@ -83,6 +95,7 @@ def _start_process(self):
                 "cores": self.cores,
                 "oversubscribe": self._oversubscribe,
                 "cwd": self.working_directory,
+                "use_srun": self._use_srun,
             },
         )
         self._process.start()

pylammpsmpi/wrapper/extended.py

@@ -248,6 +248,7 @@ def __init__(
         client=None,
         mode="local",
         cmdargs=None,
+        use_srun=False,
     ):
         self.cores = cores
         self.working_directory = working_directory
@@ -259,6 +260,7 @@ def __init__(
             oversubscribe=self.oversubscribe,
             working_directory=self.working_directory,
             cmdargs=cmdargs,
+            use_srun=use_srun,
         )
 
     def __getattr__(self, name):