calculation set for base workchain (#193)

aiidateam · May 3, 2023 · 1620eac · 1620eac
1 parent 955e98f
commit 1620eac
Show file tree

Hide file tree

Showing 7 changed files with 15 additions and 4 deletions.
diff --git a/aiida_sssp_workflow/workflows/convergence/_base.py b/aiida_sssp_workflow/workflows/convergence/_base.py
@@ -289,7 +289,7 @@ def _get_pw_base_parameters(self, degauss, occupations, smearing, conv_thr):
                 'conv_thr': conv_thr,
             },
             'CONTROL': {
-                # 'calculation': 'scf', NOT EXPLICITLY SET. `scf` is default if not override.
+                'calculation': 'scf',
                 'tstress': True,    # for pressue to use _caching node directly.
             },
         }

diff --git a/aiida_sssp_workflow/workflows/convergence/bands.py b/aiida_sssp_workflow/workflows/convergence/bands.py
@@ -128,6 +128,7 @@ def _get_inputs(self, ecutwfc, ecutrho):
         parameters_bands = update_dict(parameters, {})
         parameters_bands["SYSTEM"].pop("nbnd", None)
         parameters_bands["CONTROL"].pop("tstress", None)
+        parameters_bands["CONTROL"]["calculation"] = "bands"
 
         inputs = {
             "structure": self.ctx.structure,

diff --git a/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py b/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py
@@ -122,6 +122,9 @@ def setup_code_parameters_from_protocol(self):
             "ELECTRONS": {
                 "conv_thr": self._CONV_THR,
             },
+            "CONTROL": {
+                "calculation": "scf",
+            },
         }
 
         self.ctx.atom_parameters = {}

diff --git a/aiida_sssp_workflow/workflows/convergence/phonon_frequencies.py b/aiida_sssp_workflow/workflows/convergence/phonon_frequencies.py
@@ -32,8 +32,8 @@ def helper_phonon_frequencies_difference(
     """
     import numpy as np
 
-    input_frequencies = input_parameters["dynamical_matrix_0"]["frequencies"]
-    ref_frequencies = ref_parameters["dynamical_matrix_0"]["frequencies"]
+    input_frequencies = input_parameters["dynamical_matrix_1"]["frequencies"]
+    ref_frequencies = ref_parameters["dynamical_matrix_1"]["frequencies"]
 
     # set strat_idx the idx of frequencies start to count
     element = element.value

diff --git a/aiida_sssp_workflow/workflows/measure/bands.py b/aiida_sssp_workflow/workflows/measure/bands.py
@@ -149,6 +149,9 @@ def setup_pw_parameters_from_protocol(self):
             "ELECTRONS": {
                 "conv_thr": self._CONV_THR,
             },
+            "CONTROL": {
+                "calculation": "scf",
+            },
         }
 
         self.ctx.ecutwfc = self._ECUTWFC
@@ -187,6 +190,7 @@ def _get_inputs(self, pseudos):
 
         parameters_bands = update_dict(parameters, {})
         parameters_bands["SYSTEM"].pop("nbnd", None)
+        parameters_bands["CONTROL"]["calculation"] = "bands"
 
         inputs = {
             "structure": self.ctx.structure,

diff --git a/aiida_sssp_workflow/workflows/measure/delta.py b/aiida_sssp_workflow/workflows/measure/delta.py
@@ -232,6 +232,9 @@ def setup_pw_parameters_from_protocol(self):
             "ELECTRONS": {
                 "conv_thr": self._CONV_THR,
             },
+            "CONTROL": {
+                "calculation": "scf",
+            },
         }
 
         self.ctx.ecutwfc = self._ECUTWFC

diff --git a/setup.cfg b/setup.cfg
@@ -24,7 +24,7 @@ project_urls =
 packages = find:
 install_requires =
     aiida-core[atomic_tools]~=2.1
-    aiida-quantumespresso~=4.1
+    aiida-quantumespresso~=4.3.0
 python_requires = >=3.8
 include_package_data = True