pyiron
diff --git a/‎executorlib/executor/flux.py‎
Lines changed: 40 additions & 20 deletions b/‎executorlib/executor/flux.py‎
Lines changed: 40 additions & 20 deletions
diff --git a/‎executorlib/executor/slurm.py‎
Lines changed: 41 additions & 20 deletions b/‎executorlib/executor/slurm.py‎
Lines changed: 41 additions & 20 deletions
diff --git a/‎executorlib/task_scheduler/interactive/spawner_pysqa.py‎
Lines changed: 248 additions & 0 deletions b/‎executorlib/task_scheduler/interactive/spawner_pysqa.py‎
Lines changed: 248 additions & 0 deletions
@@ -358,28 +358,48 @@ def __init__(
         if not plot_dependency_graph:
             import pysqa  # noqa
 
-            from executorlib.task_scheduler.file.task_scheduler import (
-                create_file_executor,
-            )
+            if block_allocation:
+                from executorlib.task_scheduler.interactive.spawner_pysqa import (
+                    create_pysqa_block_allocation_scheduler,
+                )
 
-            super().__init__(
-                executor=create_file_executor(
-                    max_workers=max_workers,
-                    backend="flux",
-                    max_cores=max_cores,
-                    cache_directory=cache_directory,
-                    resource_dict=resource_dict,
-                    flux_executor=None,
-                    pmi_mode=pmi_mode,
-                    flux_executor_nesting=False,
-                    flux_log_files=False,
-                    pysqa_config_directory=pysqa_config_directory,
-                    hostname_localhost=hostname_localhost,
-                    block_allocation=block_allocation,
-                    init_function=init_function,
-                    disable_dependencies=disable_dependencies,
+                super().__init__(
+                    executor=create_pysqa_block_allocation_scheduler(
+                        max_cores=max_cores,
+                        cache_directory=cache_directory,
+                        hostname_localhost=hostname_localhost,
+                        log_obj_size=log_obj_size,
+                        pmi_mode=pmi_mode,
+                        init_function=init_function,
+                        max_workers=max_workers,
+                        resource_dict=resource_dict,
+                        pysqa_config_directory=pysqa_config_directory,
+                        backend="flux",
+                    )
+                )
+            else:
+                from executorlib.task_scheduler.file.task_scheduler import (
+                    create_file_executor,
+                )
+
+                super().__init__(
+                    executor=create_file_executor(
+                        max_workers=max_workers,
+                        backend="flux",
+                        max_cores=max_cores,
+                        cache_directory=cache_directory,
+                        resource_dict=resource_dict,
+                        flux_executor=None,
+                        pmi_mode=pmi_mode,
+                        flux_executor_nesting=False,
+                        flux_log_files=False,
+                        pysqa_config_directory=pysqa_config_directory,
+                        hostname_localhost=hostname_localhost,
+                        block_allocation=block_allocation,
+                        init_function=init_function,
+                        disable_dependencies=disable_dependencies,
+                    )
                 )
-            )
         else:
             super().__init__(
                 executor=DependencyTaskScheduler(
 
@@ -166,28 +166,49 @@ def __init__(
         if not plot_dependency_graph:
             import pysqa  # noqa
 
-            from executorlib.task_scheduler.file.task_scheduler import (
-                create_file_executor,
-            )
+            if block_allocation:
+                from executorlib.task_scheduler.interactive.spawner_pysqa import (
+                    create_pysqa_block_allocation_scheduler,
+                )
 
-            super().__init__(
-                executor=create_file_executor(
-                    max_workers=max_workers,
-                    backend="slurm",
-                    max_cores=max_cores,
-                    cache_directory=cache_directory,
-                    resource_dict=resource_dict,
-                    pmi_mode=pmi_mode,
-                    flux_executor=None,
-                    flux_executor_nesting=False,
-                    flux_log_files=False,
-                    pysqa_config_directory=pysqa_config_directory,
-                    hostname_localhost=hostname_localhost,
-                    block_allocation=block_allocation,
-                    init_function=init_function,
-                    disable_dependencies=disable_dependencies,
+                super().__init__(
+                    executor=create_pysqa_block_allocation_scheduler(
+                        max_cores=max_cores,
+                        cache_directory=cache_directory,
+                        hostname_localhost=hostname_localhost,
+                        log_obj_size=log_obj_size,
+                        pmi_mode=pmi_mode,
+                        init_function=init_function,
+                        max_workers=max_workers,
+                        resource_dict=resource_dict,
+                        pysqa_config_directory=pysqa_config_directory,
+                        backend="slurm",
+                    ),
+                )
+
+            else:
+                from executorlib.task_scheduler.file.task_scheduler import (
+                    create_file_executor,
+                )
+
+                super().__init__(
+                    executor=create_file_executor(
+                        max_workers=max_workers,
+                        backend="slurm",
+                        max_cores=max_cores,
+                        cache_directory=cache_directory,
+                        resource_dict=resource_dict,
+                        pmi_mode=pmi_mode,
+                        flux_executor=None,
+                        flux_executor_nesting=False,
+                        flux_log_files=False,
+                        pysqa_config_directory=pysqa_config_directory,
+                        hostname_localhost=hostname_localhost,
+                        block_allocation=block_allocation,
+                        init_function=init_function,
+                        disable_dependencies=disable_dependencies,
+                    )
                 )
-            )
         else:
             super().__init__(
                 executor=DependencyTaskScheduler(
 
@@ -0,0 +1,248 @@
+import hashlib
+import os
+from time import sleep
+from typing import Callable, Optional
+
+from pysqa import QueueAdapter
+
+from executorlib.standalone.inputcheck import validate_number_of_cores
+from executorlib.standalone.interactive.spawner import BaseSpawner
+from executorlib.standalone.scheduler import pysqa_execute_command, terminate_with_pysqa
+from executorlib.task_scheduler.interactive.blockallocation import (
+    BlockAllocationTaskScheduler,
+)
+
+
+class PysqaSpawner(BaseSpawner):
+    def __init__(
+        self,
+        cwd: Optional[str] = None,
+        cores: int = 1,
+        threads_per_core: int = 1,
+        gpus_per_core: int = 0,
+        num_nodes: Optional[int] = None,
+        exclusive: bool = False,
+        openmpi_oversubscribe: bool = False,
+        slurm_cmd_args: Optional[list[str]] = None,
+        pmi_mode: Optional[str] = None,
+        config_directory: Optional[str] = None,
+        backend: Optional[str] = None,
+        **kwargs,
+    ):
+        """
+        Subprocess interface implementation.
+
+        Args:
+            cwd (str, optional): The current working directory. Defaults to None.
+            cores (int): The number of cores to use. Defaults to 1.
+            threads_per_core (int): The number of threads per core. Defaults to 1.
+            gpus_per_core (int): number of GPUs per worker - defaults to 0
+            num_nodes (int, optional): The number of compute nodes to use for executing the task.  Defaults to None.
+            exclusive (bool): Whether to exclusively reserve the compute nodes, or allow sharing compute notes. Defaults
+                              to False.
+            openmpi_oversubscribe (bool): Whether to oversubscribe the cores. Defaults to False.
+            slurm_cmd_args (list, optional): Additional command line arguments for the srun call (SLURM only)
+            pmi_mode (str, optional): PMI interface to use (OpenMPI v5 requires pmix) default is None
+            config_directory (str, optional): path to the pysqa config directory (only for pysqa based backend).
+            backend (str): name of the backend used to spawn tasks.
+        """
+        super().__init__(
+            cwd=cwd,
+            cores=cores,
+            openmpi_oversubscribe=openmpi_oversubscribe,
+        )
+        self._threads_per_core = threads_per_core
+        self._gpus_per_core = gpus_per_core
+        self._num_nodes = num_nodes
+        self._exclusive = exclusive
+        self._slurm_cmd_args = slurm_cmd_args
+        self._pmi_mode = pmi_mode
+        self._config_directory = config_directory
+        self._backend = backend
+        self._pysqa_submission_kwargs = kwargs
+        self._process: Optional[int] = None
+        self._queue_adapter: Optional[QueueAdapter] = None
+
+    def bootup(
+        self,
+        command_lst: list[str],
+        stop_function: Optional[Callable] = None,
+    ):
+        """
+        Method to start the subprocess interface.
+
+        Args:
+            command_lst (list[str]): The command list to execute.
+            stop_function (Callable): Function to stop the interface.
+
+        Returns:
+            bool: Whether the interface was successfully started.
+        """
+        self._queue_adapter = QueueAdapter(
+            directory=self._config_directory,
+            queue_type=self._backend,
+            execute_command=pysqa_execute_command,
+        )
+        self._process = self._start_process_helper(
+            command_lst=command_lst,
+            queue_adapter=self._queue_adapter,
+        )
+        while True:
+            if self._check_process_helper(command_lst=command_lst):
+                return True
+            elif stop_function is not None and stop_function():
+                self.shutdown(wait=True)
+                return False
+            else:
+                sleep(1)  # Wait for the process to start
+
+    def generate_command(self, command_lst: list[str]) -> list[str]:
+        """
+        Method to generate the command list.
+
+        Args:
+            command_lst (list[str]): The command list.
+
+        Returns:
+            list[str]: The generated command list.
+        """
+        if self._cores > 1 and self._backend == "slurm":
+            command_prepend = ["srun", "-n", str(self._cores)]
+            if self._pmi_mode is not None:
+                command_prepend += ["--mpi=" + self._pmi_mode]
+            if self._num_nodes is not None:
+                command_prepend += ["-N", str(self._num_nodes)]
+            if self._threads_per_core > 1:
+                command_prepend += ["--cpus-per-task=" + str(self._threads_per_core)]
+            if self._gpus_per_core > 0:
+                command_prepend += ["--gpus-per-task=" + str(self._gpus_per_core)]
+            if self._exclusive:
+                command_prepend += ["--exact"]
+            if self._openmpi_oversubscribe:
+                command_prepend += ["--oversubscribe"]
+            if self._slurm_cmd_args is not None and len(self._slurm_cmd_args) > 0:
+                command_prepend += self._slurm_cmd_args
+        elif self._cores > 1 and self._backend == "flux":
+            command_prepend = ["flux", "run", "-n", str(self._cores)]
+            if self._pmi_mode is not None:
+                command_prepend += ["-o", "pmi=" + self._pmi_mode]
+            if self._num_nodes is not None:
+                raise ValueError()
+            if self._threads_per_core > 1:
+                raise ValueError()
+            if self._gpus_per_core > 0:
+                raise ValueError()
+            if self._exclusive:
+                raise ValueError()
+            if self._openmpi_oversubscribe:
+                raise ValueError()
+        elif self._cores > 1:
+            raise ValueError(
+                f"backend should be None, slurm or flux, not {self._backend}"
+            )
+        else:
+            command_prepend = []
+        return command_prepend + command_lst
+
+    def shutdown(self, wait: bool = True):
+        """
+        Method to shutdown the subprocess interface.
+
+        Args:
+            wait (bool, optional): Whether to wait for the interface to shutdown. Defaults to True.
+        """
+        if self._process is not None:
+            terminate_with_pysqa(
+                queue_id=self._process,
+                config_directory=self._config_directory,
+                backend=self._backend,
+            )
+            self._process = None
+
+    def poll(self) -> bool:
+        """
+        Method to check if the subprocess interface is running.
+
+        Returns:
+            bool: True if the interface is running, False otherwise.
+        """
+        if self._process is not None and self._queue_adapter is not None:
+            status = self._queue_adapter.get_status_of_job(process_id=self._process)
+            return status in ["running", "pending"]
+        else:
+            return False
+
+    def _start_process_helper(
+        self, command_lst: list[str], queue_adapter: QueueAdapter
+    ) -> int:
+        hash = hashlib.md5(str(self).encode()).hexdigest()
+        if self._cwd is not None:
+            working_directory = os.path.join(self._cwd, hash)
+        else:
+            working_directory = os.path.abspath(hash)
+        return queue_adapter.submit_job(
+            command=" ".join(self.generate_command(command_lst=command_lst)),
+            working_directory=working_directory,
+            cores=int(self._cores * self._threads_per_core),
+            **self._pysqa_submission_kwargs,
+        )
+
+    def _check_process_helper(self, command_lst: list[str]) -> bool:
+        if self._queue_adapter is not None:
+            status = self._queue_adapter.get_status_of_job(process_id=self._process)
+        else:
+            status = None
+        if status == "running":
+            return True
+        elif status is None:
+            raise RuntimeError(
+                f"Failed to start the process with command: {command_lst}"
+            )
+        elif status == "error":
+            self._process = self._start_process_helper(
+                command_lst=command_lst, queue_adapter=self._queue_adapter
+            )
+        return False
+
+    def __del__(self):
+        self.shutdown(wait=True)
+
+
+def create_pysqa_block_allocation_scheduler(
+    max_cores: Optional[int] = None,
+    cache_directory: Optional[str] = None,
+    hostname_localhost: Optional[bool] = None,
+    log_obj_size: bool = False,
+    pmi_mode: Optional[str] = None,
+    init_function: Optional[Callable] = None,
+    max_workers: Optional[int] = None,
+    resource_dict: Optional[dict] = None,
+    pysqa_config_directory: Optional[str] = None,
+    backend: Optional[str] = None,
+):
+    if resource_dict is None:
+        resource_dict = {}
+    cores_per_worker = resource_dict.get("cores", 1)
+    if "cwd" in resource_dict and resource_dict["cwd"] is not None:
+        resource_dict["cwd"] = os.path.abspath(resource_dict["cwd"])
+    if cache_directory is not None:
+        resource_dict["cache_directory"] = os.path.abspath(cache_directory)
+    else:
+        resource_dict["cache_directory"] = os.path.abspath(".")
+    resource_dict["hostname_localhost"] = hostname_localhost
+    resource_dict["log_obj_size"] = log_obj_size
+    resource_dict["pmi_mode"] = pmi_mode
+    resource_dict["init_function"] = init_function
+    resource_dict["config_directory"] = pysqa_config_directory
+    resource_dict["backend"] = backend
+    max_workers = validate_number_of_cores(
+        max_cores=max_cores,
+        max_workers=max_workers,
+        cores_per_worker=cores_per_worker,
+        set_local_cores=False,
+    )
+    return BlockAllocationTaskScheduler(
+        max_workers=max_workers,
+        executor_kwargs=resource_dict,
+        spawner=PysqaSpawner,
+    )