Protocols: Move all static work chain inputs to protocol

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

@@ -2,6 +2,21 @@ default_inputs:
     bands_kpoints_distance: 0.025
     clean_workdir: False
     nbands_factor: 3.0
+    scf:
+        pw:
+            parameters:
+                CONTROL:
+                    calculation: scf
+    bands:
+        pw:
+            parameters:
+                CONTROL:
+                    calculation: bands
+                    restart_mode: from_scratch
+                ELECTRONS:
+                    diagonalization: paro
+                    diago_full_acc: True
+                    startingpot: file
 default_protocol: moderate
 protocols:
     moderate:

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

@@ -11,8 +11,8 @@ default_inputs:
     base_final_scf:
         pw:
             parameters:
-                CELL:
-                    press_conv_thr: 0.5
+                CONTROL:
+                    calculation: scf
 default_protocol: moderate
 protocols:
     moderate:

src/aiida_quantumespresso/workflows/pw/bands.py

@@ -3,16 +3,15 @@
 from aiida import orm
 from aiida.common import AttributeDict
 from aiida.engine import ToContext, WorkChain, if_
-from aiida.plugins import WorkflowFactory
 
 from aiida_quantumespresso.calculations.functions.seekpath_structure_analysis import seekpath_structure_analysis
+from aiida_quantumespresso.calculations.pw import PwCalculation
 from aiida_quantumespresso.utils.mapping import prepare_process_inputs
+from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
+from aiida_quantumespresso.workflows.pw.relax import PwRelaxWorkChain
 
 from ..protocols.utils import ProtocolMixin
 
-PwBaseWorkChain = WorkflowFactory('quantumespresso.pw.base')
-PwRelaxWorkChain = WorkflowFactory('quantumespresso.pw.relax')
-
 
 def validate_inputs(inputs, ctx=None):  # pylint: disable=unused-argument
     """Validate the inputs of the entire input namespace."""
@@ -72,6 +71,7 @@ def define(cls, spec):
             help='Explicit kpoints to use for the BANDS calculation. Specify either this or `bands_kpoints_distance`.')
         spec.input('bands_kpoints_distance', valid_type=orm.Float, required=False,
             help='Minimum kpoints distance for the BANDS calculation. Specify either this or `bands_kpoints`.')
+        spec.inputs['bands']['pw'].validator = PwCalculation.validate_inputs_base
         spec.inputs.validator = validate_inputs
         spec.outline(
             cls.setup,
@@ -228,13 +228,12 @@ def run_scf(self):
         inputs = AttributeDict(self.exposed_inputs(PwBaseWorkChain, namespace='scf'))
         inputs.metadata.call_link_label = 'scf'
         inputs.pw.structure = self.ctx.current_structure
-        inputs.pw.parameters = inputs.pw.parameters.get_dict()
-        inputs.pw.parameters.setdefault('CONTROL', {})['calculation'] = 'scf'
 
         # Make sure to carry the number of bands from the relax workchain if it was run and it wasn't explicitly defined
         # in the inputs. One of the base workchains in the relax workchain may have changed the number automatically in
         #  the sanity checks on band occupations.
         if self.ctx.current_number_of_bands:
+            inputs.pw.parameters = inputs.pw.parameters.get_dict()
             inputs.pw.parameters.setdefault('SYSTEM', {}).setdefault('nbnd', self.ctx.current_number_of_bands)
 
         inputs = prepare_process_inputs(PwBaseWorkChain, inputs)
@@ -267,13 +266,6 @@ def run_bands(self):
         inputs.pw.parameters.setdefault('SYSTEM', {})
         inputs.pw.parameters.setdefault('ELECTRONS', {})
 
-        # The following flags always have to be set in the parameters, regardless of what caller specified in the inputs
-        inputs.pw.parameters['CONTROL']['calculation'] = 'bands'
-
-        # Only set the following parameters if not directly explicitly defined in the inputs
-        inputs.pw.parameters['ELECTRONS'].setdefault('diagonalization', 'cg')
-        inputs.pw.parameters['ELECTRONS'].setdefault('diago_full_acc', True)
-
         # If `nbands_factor` is defined in the inputs we set the `nbnd` parameter
         if 'nbands_factor' in self.inputs:
             factor = self.inputs.nbands_factor.value

src/aiida_quantumespresso/workflows/pw/base.py

@@ -244,17 +244,9 @@ def setup(self):
         self.ctx.inputs.parameters.setdefault('CONTROL', {})
         self.ctx.inputs.parameters.setdefault('ELECTRONS', {})
         self.ctx.inputs.parameters.setdefault('SYSTEM', {})
-        self.ctx.inputs.parameters['CONTROL'].setdefault('calculation', 'scf')
 
         self.ctx.inputs.settings = self.ctx.inputs.settings.get_dict() if 'settings' in self.ctx.inputs else {}
 
-        # If a ``parent_folder`` is specified, automatically set the parameters for a ``RestartType.Full`` unless the
-        # ``CONTROL.restart_mode`` has explicitly been set to ``from_scratch``. In that case, the user most likely set
-        # that, and we do not want to override it.
-        restart_mode = self.ctx.inputs.parameters['CONTROL'].get('restart_mode', None)
-        if 'parent_folder' in self.ctx.inputs and restart_mode != 'from_scratch':
-            self.set_restart_type(RestartType.FULL, self.ctx.inputs.parent_folder)
-
     def validate_kpoints(self):
         """Validate the inputs related to k-points.
 
@@ -280,15 +272,6 @@ def validate_kpoints(self):
 
         self.ctx.inputs.kpoints = kpoints
 
-    def set_max_seconds(self, max_wallclock_seconds):
-        """Set the `max_seconds` to a fraction of `max_wallclock_seconds` option to prevent out-of-walltime problems.
-
-        :param max_wallclock_seconds: the maximum wallclock time that will be set in the scheduler settings.
-        """
-        max_seconds_factor = self.defaults.delta_factor_max_seconds
-        max_seconds = max_wallclock_seconds * max_seconds_factor
-        self.ctx.inputs.parameters['CONTROL']['max_seconds'] = max_seconds
-
     def set_restart_type(self, restart_type, parent_folder=None):
         """Set the restart type for the next iteration."""
 
@@ -324,7 +307,8 @@ def prepare_process(self):
         max_wallclock_seconds = self.ctx.inputs.metadata.options.get('max_wallclock_seconds', None)
 
         if max_wallclock_seconds is not None and 'max_seconds' not in self.ctx.inputs.parameters['CONTROL']:
-            self.set_max_seconds(max_wallclock_seconds)
+            max_seconds = max_wallclock_seconds * self.defaults.delta_factor_max_seconds
+            self.ctx.inputs.parameters['CONTROL']['max_seconds'] = max_seconds
 
     def report_error_handled(self, calculation, action):
         """Report an action taken for a calculation that has failed.

src/aiida_quantumespresso/workflows/pw/relax.py

@@ -179,12 +179,11 @@ def setup(self):
         self.ctx.relax_inputs.pw.parameters = self.ctx.relax_inputs.pw.parameters.get_dict()
 
         self.ctx.relax_inputs.pw.parameters.setdefault('CONTROL', {})
-        self.ctx.relax_inputs.pw.parameters['CONTROL']['restart_mode'] = 'from_scratch'
 
         # Set the meta_convergence and add it to the context
         self.ctx.meta_convergence = self.inputs.meta_convergence.value
         volume_cannot_change = (
-            self.ctx.relax_inputs.pw.parameters['CONTROL']['calculation'] in ('scf', 'relax') or
+            self.ctx.relax_inputs.pw.parameters['CONTROL'].get('calculation', 'scf') in ('scf', 'relax') or
             self.ctx.relax_inputs.pw.parameters.get('CELL', {}).get('cell_dofree', None) == 'shape'
         )
         if self.ctx.meta_convergence and volume_cannot_change:
@@ -197,7 +196,7 @@ def setup(self):
         if 'base_final_scf' in self.inputs:
             self.ctx.final_scf_inputs = AttributeDict(self.exposed_inputs(PwBaseWorkChain, namespace='base_final_scf'))
 
-            if self.ctx.relax_inputs.pw.parameters['CONTROL']['calculation'] == 'scf':
+            if self.ctx.relax_inputs.pw.parameters['CONTROL'].get('calculation', 'scf') == 'scf':
                 self.report(
                     'Work chain will not run final SCF when `calculation` is set to `scf` for the relaxation '
                     '`PwBaseWorkChain`.'
@@ -208,9 +207,6 @@ def setup(self):
                 self.ctx.final_scf_inputs.pw.parameters = self.ctx.final_scf_inputs.pw.parameters.get_dict()
 
                 self.ctx.final_scf_inputs.pw.parameters.setdefault('CONTROL', {})
-                self.ctx.final_scf_inputs.pw.parameters['CONTROL']['calculation'] = 'scf'
-                self.ctx.final_scf_inputs.pw.parameters['CONTROL']['restart_mode'] = 'from_scratch'
-                self.ctx.final_scf_inputs.pw.parameters.pop('CELL', None)
                 self.ctx.final_scf_inputs.metadata.call_link_label = 'final_scf'
 
     def should_run_relax(self):

tests/workflows/protocols/pw/test_bands.py

@@ -87,7 +87,7 @@ def test_options(fixture_code, generate_structure):
 
     for subspace in (
         builder.relax.base.pw.metadata,
-        builder.scf.pw.metadata,
-        builder.bands.pw.metadata,
+        builder.scf.pw.metadata,  # pylint: disable=no-member
+        builder.bands.pw.metadata,  # pylint: disable=no-member
     ):
         assert subspace['options']['queue_name'] == queue_name, subspace

tests/workflows/protocols/pw/test_bands/test_default.yml

@@ -9,15 +9,19 @@ bands:
         withmpi: true
     parameters:
       CONTROL:
-        calculation: scf
+        calculation: bands
         etot_conv_thr: 2.0e-05
         forc_conv_thr: 0.0001
+        restart_mode: from_scratch
         tprnfor: true
         tstress: true
       ELECTRONS:
         conv_thr: 4.0e-10
+        diago_full_acc: true
+        diagonalization: paro
         electron_maxstep: 80
         mixing_beta: 0.4
+        startingpot: file
       SYSTEM:
         degauss: 0.01
         ecutrho: 240.0

tests/workflows/protocols/pw/test_relax/test_default.yml

@@ -44,8 +44,6 @@ base_final_scf:
           num_machines: 1
         withmpi: true
     parameters:
-      CELL:
-        press_conv_thr: 0.5
       CONTROL:
         calculation: scf
         etot_conv_thr: 2.0e-05

tests/workflows/pw/test_base.py

@@ -252,15 +252,11 @@ def test_set_max_seconds(generate_workchain_pw):
 
 
 @pytest.mark.parametrize('restart_mode, expected', (
-    (None, 'restart'),
+    ('restart', 'restart'),
     ('from_scratch', 'from_scratch'),
 ))
-def test_parent_folder(generate_workchain_pw, generate_calc_job_node, restart_mode, expected):
-    """Test that ``parameters`` gets automatically updated if ``parent_folder`` in the inputs.
-
-    Specifically, the ``parameters`` should define the ``CONTROL.restart_mode`` unless it was explicitly set to
-    ``from_scratch`` by the caller.
-    """
+def test_restart_mode(generate_workchain_pw, generate_calc_job_node, restart_mode, expected):
+    """Test that the ``CONTROL.restart_mode`` specified by the user is always respected."""
     node = generate_calc_job_node('pw', test_name='default')
 
     inputs = generate_workchain_pw(return_inputs=True)