From 1620eacc7bb36735ac0321f168f886eb49a4b934 Mon Sep 17 00:00:00 2001
From: Jusong Yu <jusong.yeu@gmail.com>
Date: Wed, 3 May 2023 15:52:47 +0200
Subject: [PATCH] calculation set for base workchain (#193)

---
 aiida_sssp_workflow/workflows/convergence/_base.py            | 2 +-
 aiida_sssp_workflow/workflows/convergence/bands.py            | 1 +
 aiida_sssp_workflow/workflows/convergence/cohesive_energy.py  | 3 +++
 .../workflows/convergence/phonon_frequencies.py               | 4 ++--
 aiida_sssp_workflow/workflows/measure/bands.py                | 4 ++++
 aiida_sssp_workflow/workflows/measure/delta.py                | 3 +++
 setup.cfg                                                     | 2 +-
 7 files changed, 15 insertions(+), 4 deletions(-)

diff --git a/aiida_sssp_workflow/workflows/convergence/_base.py b/aiida_sssp_workflow/workflows/convergence/_base.py
index f9078e39..10ea2630 100644
--- 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
index 72da0a59..a059e66c 100644
--- 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
index 9d4f2bb5..2bda0b8f 100644
--- 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
index fd3658a1..ecd4daf1 100644
--- 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
index 05e7abb2..d6d531ea 100644
--- 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
index 09e167bb..bd0c92ec 100644
--- 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
index 2f4871db..ff8544d5 100644
--- 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