Merge remote-tracking branch 'origin/main' into executorlib

# Conflicts:
#	pylammpsmpi/wrapper/concurrent.py

.ci_support/environment-mpich.yml

@@ -3,9 +3,9 @@ channels:
 dependencies:
 - coverage
 - lammps =2024.06.27=*_mpi_mpich_*
-- mpich =4.2.2
+- mpich =4.2.3
 - numpy =1.26.4
-- mpi4py =4.0.0
-- executorlib =0.0.2
+- mpi4py =4.0.1
+- executorlib =0.0.4
 - ase =3.23.0
 - scipy =1.14.1

.ci_support/environment-old.yml

@@ -5,6 +5,6 @@ dependencies:
 - openmpi
 - numpy =1.23.5
 - mpi4py =3.1.4
-- executorlib =0.0.1
+- executorlib =0.0.3
 - ase =3.23.0
 - scipy =1.9.3

.ci_support/environment-openmpi.yml

@@ -5,7 +5,7 @@ dependencies:
 - lammps =2024.06.27=*_mpi_openmpi_*
 - openmpi =5.0.5
 - numpy =1.26.4
-- mpi4py =4.0.0
-- executorlib =0.0.2
+- mpi4py =4.0.1
+- executorlib =0.0.4
 - ase =3.23.0
 - scipy =1.14.1

.pre-commit-config.yaml

@@ -1,6 +1,6 @@
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.6.2
+    rev: v0.7.1
     hooks:
       - id: ruff
         name: ruff lint

binder/environment.yml

@@ -4,7 +4,7 @@ dependencies:
 - openmpi
 - numpy =1.26.4
 - lammps =2024.06.27
-- mpi4py =4.0.0
-- executorlib =0.0.2
+- mpi4py =4.0.1
+- executorlib =0.0.4
 - ase =3.23.0
 - scipy =1.14.1

pylammpsmpi/wrapper/concurrent.py

@@ -10,7 +10,7 @@
 
 from executorlib.standalone.thread import RaisingThread
 from exeuctorlib.standalone.queue import cancel_items_in_queue
-from executorlib.standalone.interactive.spawner import MpiExecInterface
+from executorlib.standalone.interactive.spawner import MpiExecSpawner
 from executorlib.standalone.interactive.communication import interface_bootup
 
 __author__ = "Sarath Menon, Jan Janssen"
@@ -53,10 +53,10 @@ def execute_async(
         cmds.extend(cmdargs)
     interface = interface_bootup(
         command_lst=cmds,
-        connections=MpiExecInterface(
+        connections=MpiExecSpawner(
             cwd=cwd,
             cores=cores,
-            oversubscribe=oversubscribe,
+            openmpi_oversubscribe=oversubscribe,
         ),
     )
     while True:

pyproject.toml

@@ -24,8 +24,8 @@ classifiers = [
     "Programming Language :: Python :: 3.12",
 ]
 dependencies = [
-    "mpi4py==4.0.0",
-    "executorlib==0.0.2",
+    "mpi4py==4.0.1",
+    "executorlib==0.0.4",
     "numpy==1.26.4",
 ]
 dynamic = ["version"]