Prepend text (#21)

* New prepend text

* minor fixes

Author: LucR31

aiida_flexpart/calculations/flexpart_cosmo.py

@@ -33,6 +33,7 @@ def define(cls, spec):
         }
 
         spec.input('metadata.options.max_wallclock_seconds', valid_type=int, default=1800)
+        spec.input('metadata.options.prepend_text', valid_type=str, default='')
         spec.input('metadata.options.parser_name', valid_type=str, default='flexpart.cosmo')
 
         # new ports

aiida_flexpart/calculations/flexpart_ifs.py

@@ -29,6 +29,7 @@ def define(cls, spec):
         }
 
         spec.input('metadata.options.max_wallclock_seconds', valid_type=int, default=1800)
+        spec.input('metadata.options.prepend_text', valid_type=str, default='')
         spec.input('metadata.options.parser_name', valid_type=str, default='flexpart.ifs')
 
         spec.input(

aiida_flexpart/workflows/multi_dates_workflow.py

@@ -180,7 +180,7 @@ def prepare_meteo_folder_ifs(self):
         node_list = []
         for mod in model_list:
             self.report(f'transfering {mod} meteo')
-            node = launch_shell_job(
+            _, node = launch_shell_job(
                 self.inputs.check_meteo_ifs_code,
                 arguments=' -s {sdate} -e {edate} -g {gribdir} -m {model} -a',
                 nodes={
@@ -212,7 +212,7 @@ def prepare_meteo_folder_cosmo(self):
         node_list = []
         for mod in self.inputs.model:
             self.report(f'transfering {mod} meteo')
-            node = launch_shell_job(
+            _, node = launch_shell_job(
                 self.inputs.check_meteo_cosmo_code,
                 arguments=' -s {sdate} -e {edate} -g {gribdir} -m {model} -a',
                 nodes={

examples/example_workflow_combi.py

@@ -193,10 +193,21 @@ def test_run(flexpart_code):
         'stash_mode': common.StashMode.COPY.value,
     }
 
+    prepend_text_ = """#SBATCH --partition=low
+    #SBATCH --account=s1152
+    #SBATCH --constraint=mc
+    export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}
+    source $MODULESHOME/init/bash
+    ulimit -s unlimited
+    """
+
     #change wall time for cosmo and ifs in seconds
     builder.flexpartcosmo.metadata.options.max_wallclock_seconds = 1800
     #builder.flexpartifs.metadata.options.max_wallclock_seconds = 2700
 
+    builder.flexpartcosmo.metadata.options.prepend_text = prepend_text_
+    builder.flexpartifs.metadata.options.prepend_text = prepend_text_
+
     engine.run(builder)
 
 

examples/inputs/location_groups.yaml

@@ -0,0 +1,5 @@
+group-name-1:
+  - TEST_210
+group-name-2:
+  - TEST_32
+  - TEST_210