Remove infamous code and move inputs to protocol

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/base.py

@@ -243,13 +243,6 @@ def setup(self):
 
         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.
 
@@ -275,15 +268,6 @@ 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."""
 
@@ -319,7 +303,8 @@ 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

@@ -168,12 +168,11 @@ 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:
@@ -186,7 +185,7 @@ 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`.'
@@ -197,9 +196,6 @@ 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_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

@@ -234,15 +234,11 @@ 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)