Expose initial_nonco_angles to kkrimp workchains

aiida_kkr/workflows/imp_BdG.py

@@ -144,7 +144,7 @@ def define(cls, spec):
         spec.expose_inputs(
             kkr_imp_wc,
             namespace='imp_scf',
-            include=('startpot', 'wf_parameters', 'gf_writeout', 'scf.params_overwrite')
+            include=('startpot', 'wf_parameters', 'gf_writeout', 'scf.params_overwrite', 'scf.initial_noco_angles')
         )
         spec.inputs['imp_scf']['gf_writeout']['kkr'].required = False
         spec.input('imp_scf.options', required=False, help='computer options for impurity scf step')
@@ -157,7 +157,11 @@ def define(cls, spec):
         )
 
         # inputs for impurity BdG scf
-        spec.expose_inputs(kkr_imp_wc, namespace='BdG_scf', include=('startpot', 'remote_data_gf', 'gf_writeout'))
+        spec.expose_inputs(
+            kkr_imp_wc,
+            namespace='BdG_scf',
+            include=('startpot', 'remote_data_gf', 'gf_writeout', 'scf.initial_noco_angles')
+        )
         spec.inputs['BdG_scf']['gf_writeout']['kkr'].required = False
         spec.input('BdG_scf.options', required=False, help='computer options for BdG impurity scf step')
 
@@ -166,7 +170,11 @@ def define(cls, spec):
         )
 
         # inputs for impurity dos
-        spec.expose_inputs(kkr_imp_dos_wc, namespace='dos', include=('wf_parameters', 'gf_dos_remote', 'gf_writeout'))
+        spec.expose_inputs(
+            kkr_imp_dos_wc,
+            namespace='dos',
+            include=('wf_parameters', 'gf_dos_remote', 'gf_writeout', 'initial_noco_angles')
+        )
 
         spec.input(
             'dos.gf_writeout.host_remote',
@@ -275,6 +283,8 @@ def imp_pot_calc(self):
             builder.options = self.inputs.imp_scf.options
         else:
             builder.options = self.inputs.options
+        if 'initial_noco_angles' in self.inputs.imp_scf:
+            builder.scf.initial_noco_angles = self.inputs.imp_scf.initial_noco_angles
 
         if 'gf_writeout' in self.inputs.imp_scf:
             if 'options' in self.inputs.imp_scf.gf_writeout:
@@ -319,6 +329,8 @@ def imp_BdG_calc(self):
                 builder.params_kkr_overwrite = self.inputs.BdG_scf.gf_writeout.params_kkr_overwrite
         if 'kkr' in self.inputs:
             builder.gf_writeout.kkr = builder.kkr  # pylint: disable=no-member
+        if 'initial_noco_angles' in self.inputs.BdG_scf:
+            builder.scf.initial_noco_angles = self.inputs.BdG_scf.initial_noco_angles
 
         builder.remote_data_host = self.inputs.BdG_scf.remote_data_host
 
@@ -384,6 +396,10 @@ def DOS_calc(self):
                 else:
                     builder.options = self.inputs.options
 
+        # set nonco angles
+        if 'initial_noco_angles' in self.inputs.dos:
+            builder.initial_noco_angles = self.inputs.dos.initial_noco_angles
+
         # skip BdG step and just use the starting potential instead?
         # faster and same accuracy?!
         if 'startpot' in self.inputs.BdG_scf:

aiida_kkr/workflows/kkr_imp.py

@@ -101,7 +101,8 @@ def define(cls, spec):
                 # 'kkrimp',
                 'options',
                 # 'wf_parameters',
-                'params_overwrite'
+                'params_overwrite',
+                'initial_noco_angles'
             )
         )
 
@@ -793,6 +794,8 @@ def run_kkrimp_scf(self):
                 builder.params_overwrite = self.inputs.scf.params_overwrite
             if 'options' in self.inputs.scf:
                 builder.options = self.inputs.scf.options
+            if 'initial_noco_angles' in self.inputs.scf:
+                builder.initial_noco_angles = self.inputs.scf.initial_noco_angles
         builder.wf_parameters = kkrimp_params
         future = self.submit(builder)
 

aiida_kkr/workflows/kkr_imp_dos.py

@@ -21,9 +21,12 @@
 __copyright__ = (u'Copyright (c), 2019, Forschungszentrum Jülich GmbH, '
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.6.13'
+__version__ = '0.6.14'
 __contributors__ = (u'Fabian Bertoldo', u'Philipp Rüßmann')
 
+# activate verbose output, for debugging only
+_VERBOSE_ = True
+
 #TODO: improve workflow output node structure
 #TODO: generalise search for imp_info and conv_host from startpot
 
@@ -148,6 +151,7 @@ def define(cls, spec):
         )
 
         spec.expose_inputs(kkr_imp_sub_wc, namespace='BdG', include=('params_overwrite'))
+        spec.expose_inputs(kkr_imp_sub_wc, include=('initial_noco_angles'))
         spec.expose_inputs(kkr_flex_wc, namespace='gf_writeout', include=('params_kkr_overwrite', 'options'))
 
         # specify the outputs
@@ -206,6 +210,8 @@ def start(self):
         """
 
         self.report(f'INFO: started KKR impurity DOS workflow version {self._workflowversion}')
+        if _VERBOSE_:
+            self.report(f'inputs: {self.inputs}')
 
         # input both wf and options parameters
         if 'wf_parameters' in self.inputs:
@@ -523,6 +529,8 @@ def run_imp_dos(self):
 
         if 'params_overwrite' in self.inputs.BdG:
             builder.params_overwrite = self.inputs.BdG.params_overwrite
+        if 'initial_noco_angles' in self.inputs:
+            builder.initial_noco_angles = self.inputs.initial_noco_angles
 
         future = self.submit(builder)
 

aiida_kkr/workflows/kkr_imp_sub.py

@@ -132,6 +132,8 @@ def define(cls, spec):
             help='Dict of parameters that are given to the KKRimpCalculation. Overwrites automatically set values!'
         )
 
+        spec.expose_inputs(KkrimpCalculation, include=('initial_noco_angles'))
+
         # Here the structure of the workflow is defined
         spec.outline(
             cls.start,
@@ -862,6 +864,10 @@ def run_kkrimp(self):
         if int(aiida_core_version.split('.')[0]) < 2 and self.ctx.do_final_cleanup:
             inputs['cleanup_outfiles'] = Bool(self.ctx.do_final_cleanup)
 
+        # set nonco angles if given
+        if 'initial_noco_angles' in self.inputs:
+            inputs['initial_noco_angles'] = self.inputs.initial_noco_angles
+
         # run the KKR calculation
         message = 'INFO: doing calculation'
         self.report(message)