Merge pull request #337 from pyiron/release_openmpi_constraint

Release openmpi constraint - Test with openmpi 5.0

.ci_support/environment-openmpi.yml

@@ -3,7 +3,7 @@ channels:
 dependencies:
 - python
 - numpy
-- openmpi =4.1.6
+- openmpi
 - cloudpickle =3.0.0
 - mpi4py =3.1.6
 - tqdm =4.66.4

.github/workflows/benchmark.yml

@@ -53,4 +53,4 @@ jobs:
         cat timing.log
         python -m unittest tests/benchmark/test_results.py
       env:
-        OMPI_MCA_rmaps_base_oversubscribe: 'yes'
+        PRTE_MCA_rmaps_default_mapping_policy: ':oversubscribe'

.github/workflows/unittest-flux-mpich.yml

@@ -0,0 +1,40 @@
+name: Unittests-flux-mpich
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    branches: [ main ]
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v2
+    - name: Extend environment
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        echo -e '- coverage\n- flux-core =0.59.0\n- versioneer =0.28'>> .ci_support/environment-mpich.yml
+        cat .ci_support/environment-mpich.yml
+    - uses: conda-incubator/setup-miniconda@v2.2.0
+      with:
+        python-version: '3.12'
+        mamba-version: "*"
+        channels: conda-forge
+        miniforge-variant: Mambaforge
+        channel-priority: strict
+        auto-update-conda: true
+        environment-file: .ci_support/environment-mpich.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests
+    - name: Test Flux
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: >
+        flux start
+        python -m unittest tests/test_flux_executor.py tests/test_executor_backend_flux.py;

.github/workflows/unittest-flux-openmpi.yml

@@ -0,0 +1,45 @@
+name: Unittests-flux-openmpi
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    branches: [ main ]
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v2
+    - name: Extend environment
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        echo -e '- coverage\n- flux-core =0.59.0\n- flux-pmix=0.5.0\n- versioneer =0.28' >> .ci_support/environment-openmpi.yml
+        cat .ci_support/environment-openmpi.yml
+    - uses: conda-incubator/setup-miniconda@v2.2.0
+      with:
+        python-version: '3.12'
+        mamba-version: "*"
+        channels: conda-forge
+        miniforge-variant: Mambaforge
+        channel-priority: strict
+        auto-update-conda: true
+        environment-file: .ci_support/environment-openmpi.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install . --no-deps --no-build-isolation
+        coverage run -a --omit="pympipool/_version.py,tests/*" -m unittest discover tests
+    - name: Test Flux with OpenMPI
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: >
+        flux start
+        coverage run -a --omit="pympipool/_version.py,tests/*" -m unittest tests/test_flux_executor.py tests/test_executor_backend_flux.py;
+        coverage xml
+      env:
+        PYMPIPOOL_PMIX: "pmix"
+    - name: Coveralls
+      uses: coverallsapp/github-action@v2

binder/environment.yml

@@ -3,10 +3,11 @@ channels:
 dependencies:
 - python
 - numpy
-- openmpi =4.1.6
+- openmpi
 - cloudpickle =3.0.0
 - mpi4py =3.1.6
 - tqdm =4.66.2
 - pyzmq =26.0.0
 - flux-core =0.59.0
+- flux-pmix =0.5.0
 - versioneer =0.28

docs/installation.md

@@ -51,8 +51,13 @@ conda install -c conda-forge flux-core flux-sched mpich=>4 pympipool
 Flux is not limited to mpich / cray mpi, it can also be installed in compatibility with openmpi or intel mpi using the 
 openmpi package: 
 ```
-conda install -c conda-forge flux-core flux-sched openmpi pympipool
+conda install -c conda-forge flux-core flux-sched openmpi=4.1.6 pympipool
 ```
+For the version 5 of openmpi the backend changed to `pmix`, this requires the additional `flux-pmix` plugin:
+```
+conda install -c conda-forge flux-core flux-sched flux-pmix openmpi>=5 pympipool
+```
+In addition, the `pmi="pmix"` parameter has to be set for the `pympipool.Executor` to switch to `pmix` as backend.
 
 ## Test Flux Framework
 To validate the installation of flux and confirm the GPUs are correctly recognized, you can start a flux session on the 

pympipool/__init__.py

@@ -48,6 +48,7 @@ class Executor:
                                     function.
         init_function (None): optional function to preset arguments for functions which are submitted later
         command_line_argument_lst (list): Additional command line arguments for the srun call (SLURM only)
+        pmi (str): PMI interface to use (OpenMPI v5 requires pmix) default is None (Flux only)
 
     Examples:
         ```
@@ -85,6 +86,7 @@ def __init__(
         block_allocation: bool = True,
         init_function: Optional[callable] = None,
         command_line_argument_lst: list[str] = [],
+        pmi: Optional[str] = None,
         disable_dependencies: bool = False,
         refresh_rate: float = 0.01,
     ):
@@ -106,6 +108,7 @@ def __new__(
         block_allocation: bool = False,
         init_function: Optional[callable] = None,
         command_line_argument_lst: list[str] = [],
+        pmi: Optional[str] = None,
         disable_dependencies: bool = False,
         refresh_rate: float = 0.01,
     ):
@@ -143,6 +146,7 @@ def __new__(
                                         of the individual function.
             init_function (None): optional function to preset arguments for functions which are submitted later
             command_line_argument_lst (list): Additional command line arguments for the srun call (SLURM only)
+            pmi (str): PMI interface to use (OpenMPI v5 requires pmix) default is None (Flux only)
             disable_dependencies (boolean): Disable resolving future objects during the submission.
             refresh_rate (float): Set the refresh rate in seconds, how frequently the input queue is checked.
 
@@ -162,6 +166,7 @@ def __new__(
                 block_allocation=block_allocation,
                 init_function=init_function,
                 command_line_argument_lst=command_line_argument_lst,
+                pmi=pmi,
                 refresh_rate=refresh_rate,
             )
         else:
@@ -180,4 +185,5 @@ def __new__(
                 block_allocation=block_allocation,
                 init_function=init_function,
                 command_line_argument_lst=command_line_argument_lst,
+                pmi=pmi,
             )

pympipool/scheduler/__init__.py

@@ -13,6 +13,7 @@
     check_oversubscribe,
     check_executor,
     check_init_function,
+    check_pmi,
     validate_backend,
     validate_number_of_cores,
 )
@@ -50,6 +51,7 @@ def create_executor(
     block_allocation: bool = False,
     init_function: Optional[callable] = None,
     command_line_argument_lst: list[str] = [],
+    pmi: Optional[str] = None,
 ):
     """
     Instead of returning a pympipool.Executor object this function returns either a pympipool.mpi.PyMPIExecutor,
@@ -83,13 +85,15 @@ def create_executor(
                                     of the individual function.
         init_function (None): optional function to preset arguments for functions which are submitted later
         command_line_argument_lst (list): Additional command line arguments for the srun call (SLURM only)
+        pmi (str): PMI interface to use (OpenMPI v5 requires pmix) default is None (Flux only)
 
     """
     max_cores = validate_number_of_cores(max_cores=max_cores, max_workers=max_workers)
     check_init_function(block_allocation=block_allocation, init_function=init_function)
     backend = validate_backend(
         backend=backend, flux_installed=flux_installed, slurm_installed=slurm_installed
     )
+    check_pmi(backend=backend, pmi=pmi)
     if backend == "flux":
         check_oversubscribe(oversubscribe=oversubscribe)
         check_command_line_argument_lst(
@@ -105,6 +109,7 @@ def create_executor(
                 cwd=cwd,
                 executor=executor,
                 hostname_localhost=hostname_localhost,
+                pmi=pmi,
             )
         else:
             return PyFluxStepExecutor(
@@ -115,6 +120,7 @@ def create_executor(
                 cwd=cwd,
                 executor=executor,
                 hostname_localhost=hostname_localhost,
+                pmi=pmi,
             )
     elif backend == "slurm":
         check_executor(executor=executor)

pympipool/scheduler/flux.py

@@ -28,6 +28,7 @@ class PyFluxExecutor(ExecutorBroker):
         init_function (None): optional function to preset arguments for functions which are submitted later
         cwd (str/None): current working directory where the parallel python task is executed
         executor (flux.job.FluxExecutor): Flux Python interface to submit the workers to flux
+        pmi (str): PMI interface to use (OpenMPI v5 requires pmix) default is None
         hostname_localhost (boolean): use localhost instead of the hostname to establish the zmq connection. In the
                                       context of an HPC cluster this essential to be able to communicate to an
                                       Executor running on a different compute node within the same allocation. And
@@ -66,6 +67,7 @@ def __init__(
         init_function: Optional[callable] = None,
         cwd: Optional[str] = None,
         executor: Optional[flux.job.FluxExecutor] = None,
+        pmi: Optional[str] = None,
         hostname_localhost: Optional[bool] = False,
     ):
         super().__init__()
@@ -85,6 +87,7 @@ def __init__(
                         "gpus_per_core": int(gpus_per_worker / cores_per_worker),
                         "cwd": cwd,
                         "executor": executor,
+                        "pmi": pmi,
                     },
                 )
                 for _ in range(max_workers)
@@ -106,6 +109,7 @@ class PyFluxStepExecutor(ExecutorSteps):
         gpus_per_worker (int): number of GPUs per worker - defaults to 0
         cwd (str/None): current working directory where the parallel python task is executed
         executor (flux.job.FluxExecutor): Flux Python interface to submit the workers to flux
+        pmi (str): PMI interface to use (OpenMPI v5 requires pmix) default is None
         hostname_localhost (boolean): use localhost instead of the hostname to establish the zmq connection. In the
                                       context of an HPC cluster this essential to be able to communicate to an
                                       Executor running on a different compute node within the same allocation. And
@@ -141,6 +145,7 @@ def __init__(
         gpus_per_worker: int = 0,
         cwd: Optional[str] = None,
         executor: Optional[flux.job.FluxExecutor] = None,
+        pmi: Optional[str] = None,
         hostname_localhost: Optional[bool] = False,
     ):
         super().__init__()
@@ -159,6 +164,7 @@ def __init__(
                     "gpus_per_core": int(gpus_per_worker / cores_per_worker),
                     "cwd": cwd,
                     "executor": executor,
+                    "pmi": pmi,
                 },
             )
         )
@@ -173,6 +179,7 @@ def __init__(
         gpus_per_core: int = 0,
         oversubscribe: bool = False,
         executor: Optional[flux.job.FluxExecutor] = None,
+        pmi: Optional[str] = None,
     ):
         super().__init__(
             cwd=cwd,
@@ -182,6 +189,7 @@ def __init__(
         self._threads_per_core = threads_per_core
         self._gpus_per_core = gpus_per_core
         self._executor = executor
+        self._pmi = pmi
         self._future = None
 
     def bootup(self, command_lst: list[str]):
@@ -200,6 +208,8 @@ def bootup(self, command_lst: list[str]):
             exclusive=False,
         )
         jobspec.environment = dict(os.environ)
+        if self._pmi is not None:
+            jobspec.setattr_shell_option("pmi", self._pmi)
         if self._cwd is not None:
             jobspec.cwd = self._cwd
         self._future = self._executor.submit(jobspec)

pympipool/shared/inputcheck.py

@@ -1,5 +1,5 @@
 import inspect
-from typing import List
+from typing import List, Optional
 from concurrent.futures import Executor
 
 
@@ -85,6 +85,15 @@ def validate_backend(
         return "mpi"
 
 
+def check_pmi(backend: str, pmi: Optional[str]):
+    if backend != "flux" and pmi is not None:
+        raise ValueError("The pmi parameter is currently only implemented for flux.")
+    elif backend == "flux" and pmi not in ["pmix", "pmi1", "pmi2", None]:
+        raise ValueError(
+            "The pmi parameter supports [pmix, pmi1, pmi2], but not: " + pmi
+        )
+
+
 def check_init_function(block_allocation: bool, init_function: callable):
     if not block_allocation and init_function is not None:
         raise ValueError("")