Add GPU support for shell script based executables

pyiron_base/jobs/job/extension/executable.py

@@ -217,32 +217,29 @@ def executable_path(self, new_path):
         else:
             self.storage.mpi = False
 
-    def get_input_for_subprocess_call(self, cores, threads):
+    def get_input_for_subprocess_call(self, cores, threads, gpus=None):
         """
         Get the input parameters for the subprocess call to execute the job
 
         Args:
             cores (int): number of cores
             threads (int): number of threads
+            gpus (int/None): number of gpus
 
         Returns:
             str/ list, boolean:  executable and shell variables
         """
         if cores == 1 or not self.mpi:
             executable = self.__str__()
             shell = True
-        elif isinstance(self.executable_path, list):
-            executable = self.executable_path[:] + [
-                str(cores),
-                str(threads),
-            ]
-            shell = False
         else:
-            executable = [
-                self.executable_path,
-                str(cores),
-                str(threads),
-            ]
+            if isinstance(self.executable_path, list):
+                executable = self.executable_path[:]
+            else:
+                executable = [self.executable_path]
+            executable += [str(cores), str(threads)]
+            if gpus is not None:
+                executable += [str(gpus)]
             shell = False
         return executable, shell
 

pyiron_base/jobs/job/runfunction.py

@@ -524,7 +524,7 @@ def execute_job_with_external_executable(job):
         raise ValueError("No executable set!")
     job.status.running = True
     executable, shell = job.executable.get_input_for_subprocess_call(
-        cores=job.server.cores, threads=job.server.threads
+        cores=job.server.cores, threads=job.server.threads, gpus=job.server.gpus
     )
     job_crashed, out = False, None
     try: