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Set default resources for RaspaCalculation (#62)
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RASPA2 is a serial code. By default, RaspaCalculation should
take 1 CPU and run without MPI.
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ltalirz committed Mar 31, 2020
1 parent a9a0f25 commit 1dad473
Showing 1 changed file with 7 additions and 1 deletion.
8 changes: 7 additions & 1 deletion aiida_raspa/calculations/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -52,7 +52,13 @@ def define(cls, spec):
valid_type=FolderData,
required=False,
help='To use an old calculation as a starting poing for a new one.')
spec.input('metadata.options.parser_name', valid_type=str, default=cls.DEFAULT_PARSER, non_db=True)
spec.inputs['metadata']['options']['parser_name'].default = cls.DEFAULT_PARSER
spec.inputs['metadata']['options']['resources'].default = {
'num_machines': 1,
'num_mpiprocs_per_machine': 1,
'num_cores_per_mpiproc': 1,
}
spec.inputs['metadata']['options']['withmpi'].default = False

# Output parameters
spec.output('output_parameters', valid_type=Dict, required=True, help="The results of a calculation")
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