multidates workflow with aiida shell, reorganizing and notebook added (…

…#12)

* multidates workflow with aiida shell, reorganizing and notebook added

* config folder and changed date sim functions

* deleted notebook, organize inputs of multidate workflow

* add one hour to release duration

* new computer setup for daint direct

* change code bash for ifs

* updates

* minor changes and parser check for successful run

* parser check for successful calc, wall time input added

aiida_flexpart/calculations/cosmo.py → aiida_flexpart/calculations/flexpart_cosmo.py

@@ -32,6 +32,7 @@ def define(cls, spec):
             'num_mpiprocs_per_machine': 1,
         }
 
+        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
@@ -61,19 +62,22 @@ def define(cls, spec):
     @classmethod
     def _deal_with_time(cls, command_dict):
         """Dealing with simulation times."""
+
+        #initial values
         simulation_beginning_date = datetime.datetime.strptime(command_dict.pop('simulation_date'),'%Y-%m-%d %H:%M:%S')
         age_class_time = datetime.timedelta(seconds=command_dict.pop('age_class'))
         release_chunk = datetime.timedelta(seconds=command_dict.pop('release_chunk'))
         release_duration = datetime.timedelta(seconds=command_dict.pop('release_duration'))
-        release_beginning_date = simulation_beginning_date
-        release_ending_date = simulation_beginning_date + release_duration * command_dict['simulation_direction']
-        simulation_ending_date = release_ending_date + age_class_time * command_dict['simulation_direction']
-
-        # FLEXPART requires the beginning date to be lower than the ending date.
-        if simulation_beginning_date > simulation_ending_date:
-            simulation_beginning_date, simulation_ending_date = simulation_ending_date, simulation_beginning_date
-        if release_beginning_date > release_ending_date:
-            release_beginning_date, release_ending_date = release_ending_date, release_beginning_date
+
+        #releases start and end times
+        release_beginning_date=simulation_beginning_date
+        release_ending_date=release_beginning_date+release_duration
+
+        if command_dict['simulation_direction']>0: #forward
+            simulation_ending_date=release_ending_date+age_class_time
+        else: #backward
+           simulation_ending_date=release_ending_date
+           simulation_beginning_date-=age_class_time
 
         command_dict['simulation_beginning_date'] = [
             f'{simulation_beginning_date:%Y%m%d}',

aiida_flexpart/parsers/cosmo.py → 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: