Merge branch 'main' into reintroduce_flux

pyiron_base/jobs/job/extension/server/runmode.py

@@ -26,7 +26,6 @@
     "thread",
     "worker",
     "srun",
-    "flux",
     "interactive",
     "interactive_non_modal",
 ]

pyiron_base/jobs/job/generic.py

@@ -154,7 +154,6 @@ def __init__(self, project, job_name):
         self._compress_by_default = False
         self._python_only_job = False
         self._write_work_dir_warnings = True
-        self._flux_executor = None
         self.interactive_cache = None
         self.error = GenericError(job=self)
 
@@ -210,15 +209,6 @@ def executable(self, exe):
         self._executable_activate()
         self._executable.executable_path = exe
 
-    @property
-    def flux_executor(self):
-        return self._flux_executor
-
-    @flux_executor.setter
-    def flux_executor(self, exe):
-        self.server.run_mode.flux = True
-        self._flux_executor = exe
-
     @property
     def server(self):
         """
@@ -700,9 +690,9 @@ def run(
                 if repair and self.job_id and not self.status.finished:
                     self._run_if_repair()
                 elif status == "initialized":
-                    return self._run_if_new(debug=debug)
+                    self._run_if_new(debug=debug)
                 elif status == "created":
-                    return self._run_if_created()
+                    self._run_if_created()
                 elif status == "submitted":
                     run_job_with_status_submitted(job=self)
                 elif status == "running":
@@ -1201,7 +1191,7 @@ def _run_if_new(self, debug=False):
         Args:
             debug (bool): Debug Mode
         """
-        return run_job_with_status_initialized(job=self, debug=debug)
+        run_job_with_status_initialized(job=self, debug=debug)
 
     def _run_if_created(self):
         """

pyiron_base/jobs/job/runfunction.py

@@ -7,19 +7,10 @@
 import posixpath
 import subprocess
 
-from jinja2 import Template
-
 from pyiron_base.utils.deprecate import deprecate
 from pyiron_base.jobs.job.wrapper import JobWrapper
 from pyiron_base.state import state
 
-try:
-    import flux.job
-
-    flux_available = True
-except ImportError:
-    flux_available = False
-
 
 """
 The function job.run() inside pyiron is executed differently depending on the status of the job object. This module 
@@ -48,7 +39,6 @@
     interactive_non_modal: run_job_with_runmode_interactive_non_modal
     queue: run_job_with_runmode_queue
     srun: run_job_with_runmode_srun
-    flux: run_job_with_runmode_flux
     thread: only affects children of a GenericMaster 
     worker: only affects children of a GenericMaster 
     
@@ -86,7 +76,7 @@ def run_job_with_status_initialized(job, debug=False):
         print("job exists already and therefore was not created!")
     else:
         job.save()
-        return job.run()
+        job.run()
 
 
 def run_job_with_status_created(job):
@@ -112,16 +102,6 @@ def run_job_with_status_created(job):
         job.run_static()
     elif job.server.run_mode.srun:
         run_job_with_runmode_srun(job=job)
-    elif job.server.run_mode.flux:
-        if job.server.gpus is not None:
-            gpus_per_slot = int(job.server.gpus / job.server.cores)
-        else:
-            gpus_per_slot = None
-        return run_job_with_runmode_flux(
-            job=job,
-            executor=job.flux_executor,
-            gpus_per_slot=gpus_per_slot,
-        )
     elif (
         job.server.run_mode.non_modal
         or job.server.run_mode.thread
@@ -451,53 +431,6 @@ def run_job_with_runmode_srun(job):
     )
 
 
-def run_job_with_runmode_flux(job, executor, gpus_per_slot=None):
-    if not flux_available:
-        raise ModuleNotFoundError(
-            "No module named 'flux'. Running in flux mode is only available on Linux;"
-            "For CPU jobs, please use `conda install -c conda-forge flux-core`; for "
-            "GPU support you will additionally need "
-            "`conda install -c conda-forge flux-sched libhwloc=*=cuda*`"
-        )
-    if not state.database.database_is_disabled:
-        executable_template = Template(
-            """\
-#!/bin/bash
-python -m pyiron_base.cli wrapper -p {{working_directory}} -j {{job_id}}
-"""
-        )
-        exeuctable_str = executable_template.render(
-            working_directory=job.working_directory,
-            job_id=str(job.job_id),
-        )
-        job_name = "pi_" + str(job.job_id)
-    else:
-        executable_template = Template(
-            """\
-#!/bin/bash
-python -m pyiron_base.cli wrapper -p {{working_directory}} -f {{file_name}}{{h5_path}}
-"""
-        )
-        exeuctable_str = executable_template.render(
-            working_directory=job.working_directory,
-            file_name=job.project_hdf5.file_name,
-            h5_path=job.project_hdf5.h5_path,
-        )
-        job_name = "pi_" + job.job_name
-
-    jobspec = flux.job.JobspecV1.from_batch_command(
-        jobname=job_name,
-        script=exeuctable_str,
-        num_nodes=1,
-        cores_per_slot=1,
-        gpus_per_slot=gpus_per_slot,
-        num_slots=job.server.cores,
-    )
-    jobspec.cwd = job.project_hdf5.working_directory
-    jobspec.environment = dict(os.environ)
-    return executor.submit(jobspec)
-
-
 def run_time_decorator(func):
     def wrapper(job):
         if not state.database.database_is_disabled and job.job_id is not None: