From 03bcc99b6698a8cd5309ba99c53940adf0e519d3 Mon Sep 17 00:00:00 2001
From: Daniel Wortmann <d.wortmann@fz-juelich.de>
Date: Thu, 4 Jul 2024 10:05:26 +0200
Subject: [PATCH] add ssdisp_conv wf to CLI

---
 aiida_fleur/cmdline/launch/launch.py | 48 ++++++++++++++++++++++++++++
 aiida_fleur/cmdline/util/types.py    | 11 +++++--
 aiida_fleur/workflows/ssdisp_conv.py | 13 +++-----
 3 files changed, 62 insertions(+), 10 deletions(-)

diff --git a/aiida_fleur/cmdline/launch/launch.py b/aiida_fleur/cmdline/launch/launch.py
index b905fbe4..bee4cd2d 100755
--- a/aiida_fleur/cmdline/launch/launch.py
+++ b/aiida_fleur/cmdline/launch/launch.py
@@ -607,6 +607,54 @@ def launch_ssdisp(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_
     builder.update(inputs)
     utils.launch_process(builder, daemon)
 
+@click.command('ssdisp_conv')
+@options.STRUCTURE_OR_FILE(default="inp.xml", show_default=True)
+@options.INPGEN()
+@options.CALC_PARAMETERS()
+@options.FLEUR()
+@options.WF_PARAMETERS(required=True)
+@options.SCF_PARAMETERS()
+@options.DAEMON()
+@options.OPTION_NODE()
+def launch_ssdisp(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_parameters, daemon, option_node):
+    """
+    Launch a ssdisp_conv workchain
+    """
+    workchain_class = WorkflowFactory('fleur.ssdisp_conv')
+
+    fleurinp=None
+    if (isinstance(structure,FleurinpData)):
+        fleurinp=structure
+        structure=None
+        inpgen=None
+        calc_parameters=None
+
+    inputs = {
+        'scf': {
+            'wf_parameters': scf_parameters,
+            'calc_parameters': calc_parameters,
+            'options': option_node,
+            'inpgen': inpgen,
+            'structure': structure,
+            'fleurinp': fleurinp,
+            'fleur': fleur
+        },
+        'wf_parameters': wf_parameters,
+    }
+    inputs = clean_nones(inputs)
+    builder = workchain_class.get_builder()
+    builder.update(inputs)
+    pk=utils.launch_process(builder, daemon)
+
+    if not daemon:
+        from aiida.orm import load_node
+        wf=load_node(pk)
+        ssdisp_output=wf.outputs.output_ssdisp_conv_wc_para.get_dict()
+        #json with dict
+        import json
+        with open("ssdisp_conv.json","w") as file:
+            json.dump(ssdisp_output,file,indent=2)
+
 
 @click.command('dmi')
 @options.STRUCTURE_OR_FILE(default=defaults.get_fept_film_structure, show_default=True)
diff --git a/aiida_fleur/cmdline/util/types.py b/aiida_fleur/cmdline/util/types.py
index 6ec9063d..b2fbee81 100644
--- a/aiida_fleur/cmdline/util/types.py
+++ b/aiida_fleur/cmdline/util/types.py
@@ -46,8 +46,15 @@
                               '"film_distance_relaxation": "False", // if True, sets relaxXYZ="FFT" for all atoms\n'
                               '"force_criterion": 0.049,            // Sets the threshold of the largest force\n'
                               '"relax_iter": 5                      // Maximum number of optimization iterations\n'
-                              '}'          
-
+                              '}',
+                    "ssdisp_conv":'{\n'
+                              '"beta": {"all": 1.57079},   // set the angle of some or all atoms\n'
+                              '"q_vectors": {"label1": [0.0,0.0,0.0],  //set the q-vectors. Each has a label attached\n'
+                              '               "label2": [0.1,0.0,0.0]\n'
+                              '               }\n'
+                              '//"suppress_symmetries": False  // Only if you start from a structure: do not use symmetries\n'
+                              '}'
+                    
                     }
 
 
diff --git a/aiida_fleur/workflows/ssdisp_conv.py b/aiida_fleur/workflows/ssdisp_conv.py
index 0373058e..b8b3b80e 100644
--- a/aiida_fleur/workflows/ssdisp_conv.py
+++ b/aiida_fleur/workflows/ssdisp_conv.py
@@ -106,18 +106,15 @@ def get_inputs_scf(self, qss):
         with inpxml_changes(input_scf) as fm:
             for key, val in self.ctx.wf_dict['beta'].items():
                 fm.set_atomgroup_label(key, {'nocoParams': {'beta': val}})
-            if self.ctx.wf_dict['suppress_symmetries']:
                 fm.set_inpchanges({'qss': qss})
 
         if 'calc_parameters' in input_scf:
             calc_parameters = input_scf.calc_parameters.get_dict()
-        else:
-            calc_parameters = {}
-        if self.ctx.wf_dict['suppress_symmetries']:
-            calc_parameters['qss'] = {'x': 1.221, 'y': 0.522, 'z': -0.5251}
-        else:
-            calc_parameters['qss'] = {'x': qss[0], 'y': qss[1], 'z': qss[2]}
-        input_scf.calc_parameters = Dict(calc_parameters)
+            if self.ctx.wf_dict['suppress_symmetries']:
+               calc_parameters['qss'] = {'x': 1.221, 'y': 0.522, 'z': -0.5251}
+            else:
+               calc_parameters['qss'] = {'x': qss[0], 'y': qss[1], 'z': qss[2]}
+            input_scf.calc_parameters = Dict(calc_parameters)
 
         return input_scf