Merge branch 'main' into Py314u

Author: jan-janssen

.ci_support/environment-integration.yml

@@ -4,7 +4,7 @@ dependencies:
 - h5py =3.15.1
 - jupyter
 - mpi4py =4.1.1
-- numpy =2.3.3
+- numpy =2.3.5
 - openmpi
 - papermill
 - atomistics =0.3.4
@@ -14,10 +14,10 @@ dependencies:
 - gpaw =25.7.0
 - hatchling =1.28.0
 - hatch-vcs =0.5.0
-- ipython =9.0.2
-- matplotlib =3.10.6
-- networkx =3.4.2
+- ipython =9.9.0
+- matplotlib =3.10.8
+- networkx =3.6.1
 - pygraphviz =1.14
-- pysqa =0.3.3
+- pysqa =0.3.4
 - pyzmq =27.1.0
 - qe =7.5

.ci_support/environment-mini.yml

@@ -2,7 +2,7 @@ channels:
 - conda-forge
 dependencies:
 - python
-- numpy =2.3.3
+- numpy =2.4.2
 - cloudpickle =3.1.0
 - hatchling =1.28.0
 - hatch-vcs =0.5.0

.ci_support/environment-mpich.yml

@@ -2,15 +2,15 @@ channels:
 - conda-forge
 dependencies:
 - python
-- numpy =2.3.3
+- numpy =2.4.2
 - mpich
 - cloudpickle =3.1.2
 - h5py =3.15.1
 - hatchling =1.28.0
 - hatch-vcs =0.5.0
-- ipython =9.0.2
+- ipython =9.9.0
 - mpi4py =4.1.1
-- networkx =3.4.2
+- networkx =3.6.1
 - pygraphviz =1.14
-- pysqa =0.3.3
+- pysqa =0.3.4
 - pyzmq =27.1.0

.ci_support/environment-openmpi.yml

@@ -2,15 +2,15 @@ channels:
 - conda-forge
 dependencies:
 - python
-- numpy =2.3.3
+- numpy =2.4.2
 - openmpi
 - cloudpickle =3.1.2
 - h5py =3.15.1
 - hatchling =1.28.0
 - hatch-vcs =0.5.0
-- ipython =9.0.2
+- ipython =9.9.0
 - mpi4py =4.1.1
-- networkx =3.4.2
+- networkx =3.6.1
 - pygraphviz =1.14
-- pysqa =0.3.3
+- pysqa =0.3.4
 - pyzmq =27.1.0

.ci_support/environment-win.yml

@@ -2,14 +2,14 @@ channels:
 - conda-forge
 dependencies:
 - python
-- numpy =2.3.3
+- numpy =2.4.2
 - msmpi
 - cloudpickle =3.1.2
 - h5py =3.15.1
 - hatchling =1.28.0
 - hatch-vcs =0.5.0
-- ipython =9.0.2
+- ipython =9.9.0
 - mpi4py =4.1.1
-- networkx =3.4.2
+- networkx =3.6.1
 - pygraphviz =1.14
 - pyzmq =27.1.0

.github/workflows/pipeline.yml

@@ -218,7 +218,7 @@ jobs:
       timeout-minutes: 5
       run: >
         flux start
-        python -m unittest tests/test_fluxpythonspawner.py tests/test_fluxjobexecutor_plot.py tests/test_fluxjobexecutor.py tests/test_fluxclusterexecutor.py;
+        python -m unittest tests/unit/task_scheduler/interactive/test_spawner_flux.py tests/unit/executor/test_flux_job_plot.py tests/unit/executor/test_flux_job.py tests/unit/executor/test_flux_cluster.py;
 
   unittest_flux_openmpi:
     needs: [black]
@@ -249,7 +249,7 @@ jobs:
       timeout-minutes: 5
       run: >
         flux start
-        coverage run -a -m unittest tests/test_fluxpythonspawner.py tests/test_fluxjobexecutor_plot.py tests/test_fluxjobexecutor.py tests/test_fluxclusterexecutor.py;
+        coverage run -a -m unittest tests/unit/task_scheduler/interactive/test_spawner_flux.py tests/unit/executor/test_flux_job_plot.py tests/unit/executor/test_flux_job.py tests/unit/executor/test_flux_cluster.py;
         coverage report;
         coverage xml
       env:
@@ -289,11 +289,11 @@ jobs:
       timeout-minutes: 5
       run: |
         pip install . --no-deps --no-build-isolation
-        cd tests
+        cd tests/unit
         sinfo -o "%n %e %m %a %c %C"
         srun --mpi=list
-        python -m unittest test_slurmjobexecutor.py
-        python -m unittest test_slurmclusterexecutor.py
+        python -m unittest executor/test_slurm_job.py
+        python -m unittest executor/test_slurm_cluster.py
 
   unittest_mpich:
     needs: [black]

.pre-commit-config.yaml

@@ -1,6 +1,6 @@
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.14.10
+    rev: v0.14.14
     hooks:
       - id: ruff
         name: ruff lint

binder/environment.yml

@@ -10,10 +10,10 @@ dependencies:
 - hatchling =1.28.0
 - hatch-vcs =0.5.0
 - h5py =3.15.1
-- ipython =9.0.2
+- ipython =9.9.0
 - matplotlib =3.10.0
 - mpi4py =4.1.1
-- networkx =3.4.2
+- networkx =3.6.1
 - pygraphviz =1.14
 - pysqa =0.3.3
 - pyzmq =27.1.0

notebooks/1-single-node.ipynb

@@ -44,25 +44,25 @@ Repository = "https://github.com/pyiron/executorlib"
 cache = ["h5py==3.15.1"]
 graph = [
     "pygraphviz==1.14",
-    "networkx==3.4.2",
+    "networkx==3.6.1",
 ]
 graphnotebook = [
     "pygraphviz==1.14",
-    "networkx==3.4.2",
-    "ipython==9.0.2",
+    "networkx==3.6.1",
+    "ipython==9.9.0",
 ]
 mpi = ["mpi4py==4.1.1"]
 cluster = [
-    "pysqa==0.3.3",
+    "pysqa==0.3.4",
     "h5py==3.15.1",
 ]
 all = [
     "mpi4py==4.1.1",
-    "pysqa==0.3.3",
+    "pysqa==0.3.4",
     "h5py==3.15.1",
     "pygraphviz==1.14",
-    "networkx==3.4.2",
-    "ipython==9.0.2",
+    "networkx==3.6.1",
+    "ipython==9.9.0",
 ]
 
 [tool.ruff]