parser check for successful calc, wall time input added

aiidaplugins · Oct 19, 2023 · 976e7a0 · 976e7a0
1 parent beedf56
commit 976e7a0
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Showing 3 changed files with 12 additions and 12 deletions.
diff --git a/aiida_flexpart/calculations/flexpart_cosmo.py b/aiida_flexpart/calculations/flexpart_cosmo.py
@@ -30,10 +30,9 @@ def define(cls, spec):
         spec.inputs['metadata']['options']['resources'].default = {
             'num_machines': 1,
             'num_mpiprocs_per_machine': 1,
-           #'max_wallclock_seconds': 1800
         }
 
-        #spec.input('metadata.options.max_wallclock_seconds', valid_type=Int, default=1800)
+        spec.input('metadata.options.max_wallclock_seconds', valid_type=int, default=1800)
         spec.input('metadata.options.parser_name', valid_type=str, default='flexpart.cosmo')
 
         # new ports

diff --git a/aiida_flexpart/parsers/flexpart_cosmo.py b/aiida_flexpart/parsers/flexpart_cosmo.py
@@ -47,6 +47,11 @@ def parse(self, **kwargs):
                 files_retrieved, files_expected))
             return self.exit_codes.ERROR_MISSING_OUTPUT_FILES
 
+        # check aiida.out content
+        with self.retrieved.open(output_filename, 'r') as handle:
+            content=handle.read()
+            if 'CONGRATULATIONS' not in content:
+                return ExitCode(1)
         # add output file
         self.logger.info("Parsing '{}'".format(output_filename))
         with self.retrieved.open(output_filename, 'rb') as handle:

diff --git a/aiida_flexpart/workflows/multi_dates_workflow.py b/aiida_flexpart/workflows/multi_dates_workflow.py
@@ -2,7 +2,7 @@
 """Flexpart multi-dates WorkChain."""
 from aiida import engine, plugins, orm
 from aiida_shell import launch_shell_job
-from aiida.engine import calcfunction, while_
+from aiida.engine import calcfunction, while_, if_
 import datetime
 
 FlexpartCalculation = plugins.CalculationFactory('flexpart.cosmo')
@@ -77,8 +77,9 @@ def define(cls, spec):
         spec.outline(
             cls.setup,
             while_(cls.condition)(
-            cls.prepare_meteo_folder,
-            cls.run_simulation,
+            if_(cls.prepare_meteo_folder)(
+                cls.run_simulation
+                )
             ),
             cls.results,
         )
@@ -124,13 +125,8 @@ def prepare_meteo_folder(self):
                         'gribdir': self.inputs.gribdir,
                         'model': self.inputs.model
                     })
-
-        if node.is_finished_ok:
-            self.report(f'meteo files ready')
-        """    return True
-        else:
-            self.report('preparing meteo files failed. Terminating workflow.')
-            return False"""
+
+        return node.is_finished_ok
 
     def run_simulation(self):
             """Run calculations for equation of state."""