Fix missing max_iterations in overrides

Fixes #966 All the base workchains missed to override the `max_iterations` input. This is now fixed for all of them.
aiidateam · Nov 23, 2023 · 9061ea5 · 9061ea5
1 parent 39287e0
commit 9061ea5
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Showing 12 changed files with 17 additions and 0 deletions.
diff --git a/src/aiida_quantumespresso/workflows/protocols/ph/base.yaml b/src/aiida_quantumespresso/workflows/protocols/ph/base.yaml
@@ -1,5 +1,6 @@
 default_inputs:
     clean_workdir: False
+    max_iterations: 5
     ph:
         metadata:
             options:

diff --git a/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml b/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml
@@ -2,6 +2,7 @@ default_inputs:
     clean_workdir: False
     kpoints_distance: 0.15
     kpoints_force_parity: False
+    max_iterations: 5
     meta_parameters:
         conv_thr_per_atom: 0.2e-9
         etot_conv_thr_per_atom: 1.e-5

diff --git a/src/aiida_quantumespresso/workflows/protocols/xspectra/base.yaml b/src/aiida_quantumespresso/workflows/protocols/xspectra/base.yaml
@@ -2,6 +2,7 @@ default_inputs:
     clean_workdir: False
     kpoints_distance: 0.15
     kpoints_force_parity: False
+    max_iterations: 5
     xspectra:
         parameters:
             INPUT_XSPECTRA:

diff --git a/src/aiida_quantumespresso/workflows/pw/base.py b/src/aiida_quantumespresso/workflows/pw/base.py
@@ -227,6 +227,7 @@ def get_builder_from_protocol(
         else:
             builder.kpoints_distance = orm.Float(inputs['kpoints_distance'])
         builder.kpoints_force_parity = orm.Bool(inputs['kpoints_force_parity'])
+        builder.max_iterations = orm.Int(inputs['max_iterations'])
         # pylint: enable=no-member
 
         return builder

diff --git a/src/aiida_quantumespresso/workflows/xspectra/base.py b/src/aiida_quantumespresso/workflows/xspectra/base.py
@@ -137,6 +137,7 @@ def get_builder_from_protocol(
         if 'settings' in inputs['xspectra']:
             builder.xspectra['settings'] = orm.Dict(inputs['xspectra']['settings'])
         builder.clean_workdir = orm.Bool(inputs['clean_workdir'])
+        builder.max_iterations = orm.Int(inputs['max_iterations'])
         # pylint: enable=no-member
 
         return builder

diff --git a/tests/workflows/protocols/pw/test_bands/test_default.yml b/tests/workflows/protocols/pw/test_bands/test_default.yml
@@ -1,4 +1,5 @@
 bands:
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
@@ -39,6 +40,7 @@ relax:
   base:
     kpoints_distance: 0.15
     kpoints_force_parity: false
+    max_iterations: 5
     pw:
       code: test.quantumespresso.pw@localhost
       metadata:
@@ -77,6 +79,7 @@ relax:
 scf:
   kpoints_distance: 0.15
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:

diff --git a/tests/workflows/protocols/pw/test_base/test_default.yml b/tests/workflows/protocols/pw/test_base/test_default.yml
@@ -1,6 +1,7 @@
 clean_workdir: false
 kpoints_distance: 0.15
 kpoints_force_parity: false
+max_iterations: 5
 pw:
   code: test.quantumespresso.pw@localhost
   metadata:

diff --git a/tests/workflows/protocols/pw/test_relax/test_default.yml b/tests/workflows/protocols/pw/test_relax/test_default.yml
@@ -1,6 +1,7 @@
 base:
   kpoints_distance: 0.15
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
@@ -36,6 +37,7 @@ base:
 base_final_scf:
   kpoints_distance: 0.15
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:

diff --git a/tests/workflows/protocols/test_pdos/test_default.yml b/tests/workflows/protocols/test_pdos/test_default.yml
@@ -13,6 +13,7 @@ dos:
 nscf:
   kpoints_distance: 0.1
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
@@ -55,6 +56,7 @@ projwfc:
 scf:
   kpoints_distance: 0.15
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:

diff --git a/tests/workflows/protocols/xspectra/test_base/test_default.yml b/tests/workflows/protocols/xspectra/test_base/test_default.yml
@@ -6,6 +6,7 @@ kpoints:
 - - 0.0
   - 0.0
   - 0.0
+max_iterations: 5
 xspectra:
   code: test.quantumespresso.xspectra@localhost
   core_wfc_data: '# number of core states 3 =  1 0;  2 0;

diff --git a/tests/workflows/protocols/xspectra/test_core/test_default.yml b/tests/workflows/protocols/xspectra/test_core/test_default.yml
@@ -19,6 +19,7 @@ get_powder_spectrum: false
 scf:
   kpoints_distance: 0.15
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:

diff --git a/tests/workflows/protocols/xspectra/test_crystal/test_default.yml b/tests/workflows/protocols/xspectra/test_crystal/test_default.yml
@@ -7,6 +7,7 @@ core:
     clean_workdir: false
     kpoints_distance: 0.15
     kpoints_force_parity: false
+    max_iterations: 5
     pw:
       code: test.quantumespresso.pw@localhost
       metadata:
@@ -79,6 +80,7 @@ relax:
   base:
     kpoints_distance: 0.15
     kpoints_force_parity: false
+    max_iterations: 5
     pw:
       code: test.quantumespresso.pw@localhost
       metadata: