diff --git a/aiida_lammps/calculations/lammps/base.py b/aiida_lammps/calculations/lammps/base.py index 2311558..5974073 100644 --- a/aiida_lammps/calculations/lammps/base.py +++ b/aiida_lammps/calculations/lammps/base.py @@ -101,11 +101,8 @@ def define(cls, spec): valid_type=str, default=cls._DEFAULT_RESTART_FILENAME, ) - spec.input( - "metadata.options.parser_name", - valid_type=str, - default=cls._DEFAULT_PARSER, - ) + spec.inputs["metadata"]["options"]["parser_name"].default = cls._DEFAULT_PARSER + spec.output( "results", valid_type=orm.Dict, diff --git a/aiida_lammps/calculations/lammps/force.py b/aiida_lammps/calculations/lammps/force.py index 9a2b784..6d4885a 100644 --- a/aiida_lammps/calculations/lammps/force.py +++ b/aiida_lammps/calculations/lammps/force.py @@ -14,11 +14,7 @@ class ForceCalculation(BaseLammpsCalculation): def define(cls, spec): super().define(spec) - spec.input( - "metadata.options.parser_name", - valid_type=str, - default="lammps.force", - ) + spec.inputs["metadata"]["options"]["parser_name"].default = "lammps.force" spec.output( "arrays", diff --git a/aiida_lammps/calculations/lammps/md.py b/aiida_lammps/calculations/lammps/md.py index d58ef59..d599f9b 100644 --- a/aiida_lammps/calculations/lammps/md.py +++ b/aiida_lammps/calculations/lammps/md.py @@ -17,11 +17,7 @@ class MdCalculation(BaseLammpsCalculation): def define(cls, spec): super().define(spec) - spec.input( - "metadata.options.parser_name", - valid_type=str, - default="lammps.md", - ) + spec.inputs["metadata"]["options"]["parser_name"].default = "lammps.md" spec.default_output_port = "results" spec.output( diff --git a/aiida_lammps/calculations/lammps/md_multi.py b/aiida_lammps/calculations/lammps/md_multi.py index af93b4d..1224b4e 100644 --- a/aiida_lammps/calculations/lammps/md_multi.py +++ b/aiida_lammps/calculations/lammps/md_multi.py @@ -16,11 +16,7 @@ class MdMultiCalculation(BaseLammpsCalculation): def define(cls, spec): super().define(spec) - spec.input( - "metadata.options.parser_name", - valid_type=str, - default="lammps.md.multi", - ) + spec.inputs["metadata"]["options"]["parser_name"].default = "lammps.md.multi" spec.default_output_port = "results" spec.output_namespace( diff --git a/aiida_lammps/calculations/lammps/optimize.py b/aiida_lammps/calculations/lammps/optimize.py index 7544d2c..9edf68a 100644 --- a/aiida_lammps/calculations/lammps/optimize.py +++ b/aiida_lammps/calculations/lammps/optimize.py @@ -19,11 +19,7 @@ class OptimizeCalculation(BaseLammpsCalculation): def define(cls, spec): super().define(spec) - spec.input( - "metadata.options.parser_name", - valid_type=str, - default="lammps.optimize", - ) + spec.inputs["metadata"]["options"]["parser_name"].default = "lammps.optimize" spec.output( "structure",