‼️ Remove pw namespace

Author: mbercx

src/aiida_quantumespresso/workflows/protocols/pw/base.yaml

@@ -7,25 +7,23 @@ default_inputs:
         conv_thr_per_atom: 0.2e-9
         etot_conv_thr_per_atom: 1.e-5
     pseudo_family: 'SSSP/1.3/PBEsol/efficiency'
-    pw:
-        metadata:
-            options:
-                max_wallclock_seconds: 43200  # Twelve hours
-                withmpi: True
-        parameters:
-            CONTROL:
-                calculation: scf
-                forc_conv_thr: 1.e-4
-                tprnfor: True
-                tstress: True
-            SYSTEM:
-                nosym: False
-                occupations: smearing
-                smearing: cold
-                degauss: 0.02
-            ELECTRONS:
-                electron_maxstep: 80
-                mixing_beta: 0.4
+    options:
+        max_wallclock_seconds: 43200  # Twelve hours
+        withmpi: True
+    parameters:
+        CONTROL:
+            calculation: scf
+            forc_conv_thr: 1.e-4
+            tprnfor: True
+            tstress: True
+        SYSTEM:
+            nosym: False
+            occupations: smearing
+            smearing: cold
+            degauss: 0.02
+        ELECTRONS:
+            electron_maxstep: 80
+            mixing_beta: 0.4
 default_protocol: balanced
 protocols:
     balanced:

src/aiida_quantumespresso/workflows/pw/base.py

@@ -49,17 +49,14 @@ def define(cls, spec):
         """Define the process specification."""
 
         super().define(spec)
-        spec.expose_inputs(PwCalculation, namespace='pw', exclude=('kpoints',))
-        spec.input(
-            'kpoints',
-            valid_type=orm.KpointsData,
-            required=False,
-            help='An explicit k-points list or mesh. Either this or `kpoints_distance` has to be provided.',
+
+        spec.expose_inputs(PwCalculation, exclude=('kpoints', 'metadata'))
+        spec.inputs.create_port_namespace('options').absorb(
+            PwCalculation.spec().inputs.get_port('metadata.options')
         )
-        spec.input(
-            'kpoints_distance',
-            valid_type=orm.Float,
-            required=False,
+        spec.input('kpoints', valid_type=orm.KpointsData, required=False,
+            help='An explicit k-points list or mesh. Either this or `kpoints_distance` has to be provided.')
+        spec.input('kpoints_distance', valid_type=orm.Float, required=False,
             help='The minimum desired distance in 1/Å between k-points in reciprocal space. The explicit k-points will '
             'be generated automatically by a calculation function based on the input structure.',
         )
@@ -207,15 +204,16 @@ def get_builder_from_protocol(
         natoms = len(structure.sites)
 
         # Update the parameters based on the protocol inputs
-        parameters = inputs['pw']['parameters']
+        parameters = inputs['parameters']
+
+        if overrides and 'pseudos' in overrides:
 
-        if overrides and 'pseudos' in overrides.get('pw', {}):
-            pseudos = overrides['pw']['pseudos']
+            pseudos = overrides['pseudos']
 
             if sorted(pseudos.keys()) != sorted(structure.get_kind_names()):
                 raise ValueError(f'`pseudos` override needs one value for each of the {len(structure.kinds)} kinds.')
 
-            system_overrides = overrides['pw'].get('parameters', {}).get('SYSTEM', {})
+            system_overrides = overrides.get('parameters', {}).get('SYSTEM', {})
 
             if not all(key in system_overrides for key in ('ecutwfc', 'ecutrho')):
                 raise ValueError(
@@ -280,30 +278,29 @@ def get_builder_from_protocol(
 
         # If overrides are provided, they are considered absolute
         if overrides:
-            parameter_overrides = overrides.get('pw', {}).get('parameters', {})
+            parameter_overrides = overrides.get('parameters', {})
             parameters = recursive_merge(parameters, parameter_overrides)
 
             # if tot_magnetization in overrides , remove starting_magnetization from parameters
             if parameters.get('SYSTEM', {}).get('tot_magnetization') is not None:
                 parameters.setdefault('SYSTEM', {}).pop('starting_magnetization', None)
 
-        metadata = inputs['pw']['metadata']
+        inputs_options = inputs['options']
+        inputs_options = cls.set_default_resources(inputs_options, code.computer.scheduler_type)
 
         if options:
-            metadata['options'] = recursive_merge(metadata['options'], options)
-
-        metadata['options'] = cls.set_default_resources(metadata['options'], code.computer.scheduler_type)
+            inputs_options = recursive_merge(inputs['options'], options)
 
         builder = cls.get_builder()
-        builder.pw['code'] = code
-        builder.pw['pseudos'] = pseudos
-        builder.pw['structure'] = structure
-        builder.pw['parameters'] = orm.Dict(parameters)
-        builder.pw['metadata'] = metadata
-        if 'settings' in inputs['pw']:
-            builder.pw['settings'] = orm.Dict(inputs['pw']['settings'])
-        if 'parallelization' in inputs['pw']:
-            builder.pw['parallelization'] = orm.Dict(inputs['pw']['parallelization'])
+        builder['code'] = code
+        builder['pseudos'] = pseudos
+        builder['structure'] = structure
+        builder['parameters'] = orm.Dict(parameters)
+        builder['options'] = inputs_options
+        if 'settings' in inputs:
+            builder['settings'] = orm.Dict(inputs['settings'])
+        if 'parallelization' in inputs:
+            builder['parallelization'] = orm.Dict(inputs['parallelization'])
         builder.clean_workdir = orm.Bool(inputs['clean_workdir'])
         if 'kpoints' in inputs:
             builder.kpoints = inputs['kpoints']
@@ -324,7 +321,10 @@ def setup(self):
         default namelists for the ``parameters`` are set to empty dictionaries if not specified.
         """
         super().setup()
-        self.ctx.inputs = AttributeDict(self.exposed_inputs(PwCalculation, 'pw'))
+        self.ctx.inputs = AttributeDict(self.exposed_inputs(PwCalculation))
+        self.ctx.inputs.metadata = AttributeDict({'options': self.inputs.options})
+        if 'disable_cache' in self.inputs.metadata:
+            self.ctx.inputs.metadata.disable_cache = self.inputs.metadata.disable_cache
 
         self.ctx.inputs.parameters = self.ctx.inputs.parameters.get_dict()
         self.ctx.inputs.parameters.setdefault('CONTROL', {})
@@ -354,7 +354,7 @@ def validate_kpoints(self):
             kpoints = self.inputs.kpoints
         except AttributeError:
             inputs = {
-                'structure': self.inputs.pw.structure,
+                'structure': self.inputs.structure,
                 'distance': self.inputs.kpoints_distance,
                 'force_parity': self.inputs.get('kpoints_force_parity', orm.Bool(False)),
                 'metadata': {'call_link_label': 'create_kpoints_from_distance'},