Small fixes

aiida_kkr/tools/combine_imps.py

@@ -82,31 +82,27 @@ def make_potfile_sfd(**kwargs):
     for key in kwargs.keys():
         retrieved = kwargs[key]
 
-    with SandboxFolder() as tempfolder:
-        # find path of tempfolder
-        with tempfolder.open('.dummy', 'w') as dummyfile:
-            tempfolder_path = dummyfile.name
-            tempfolder_path = tempfolder_path.replace('.dummy', '')
-
-        # extract output potential here
-        tar_filenames = []
-        if KkrimpCalculation._FILENAME_TAR in retrieved.list_object_names():
-            # get path of tarfile
-            with retrieved.open(KkrimpCalculation._FILENAME_TAR) as tf:
-                tfpath = tf.name
-            # extract file from tarfile of retrieved to tempfolder
-            with tarfile.open(tfpath) as tf:
-                tar_filenames = [ifile.name for ifile in tf.getmembers()]
-                filename = KkrimpCalculation._OUT_POTENTIAL
-                if filename in tar_filenames:
-                    tf.extract(filename, tempfolder_path)  # extract to tempfolder
-
-        # store as SingleFileData
-        with tempfolder.open(KkrimpCalculation._OUT_POTENTIAL, 'rb') as potfile:
-            potfile_sfd = SinglefileData(file=potfile)
-
-        return potfile_sfd
-
+    from aiida.plugins import DataFactory
+    import tempfile
+    import os
+
+    # Create a SinglefileData node
+    SinglefileData = DataFactory('singlefile')
+    out_potential_content = retrieved.get_object_content("out_potential")
+
+    # Create a temporary file
+    temp_dir = tempfile.gettempdir()
+    temp_file = os.path.join(temp_dir, 'out_potential')
+    with open(temp_file, 'w') as f:
+        f.write(out_potential_content)
+
+    # Create a SinglefileData node with the temporary file
+    potfile_sfd = SinglefileData(temp_file)
+
+    # Remove the temporary file
+    os.remove(temp_file)
+
+    return potfile_sfd
 
 def extract_potfile_from_retrieved(retrieved):
     """
@@ -115,7 +111,7 @@ def extract_potfile_from_retrieved(retrieved):
 
     # check if retrieved has already a single file data child with given link label
     children = [res.node for res in retrieved.get_outgoing(link_label_filter='create_potfile_sfd').all()]
-    if len(children) > 0:
+    if len(children) > 0 and 'result' in children[0].outputs:
         potfile_sfd = children[0].outputs.result
         print('take existing node')
     else:

aiida_kkr/workflows/_combine_imps.py

@@ -607,7 +607,7 @@ def run_gf_writeout(self):
             #take gf_writeout directly from input to KkrimpCalculation
             gf_writeout_calc = self.ctx.imp1.inputs.host_Greenfunction_folder.get_incoming(node_class=KkrCalculation
                                                                                            ).first().node
-        if (self.ctx.imp1.process_class == kkr_imp_sub_wc or self.ctx.imp1.process_class == KkrimpCalculation):
+        elif self.ctx.imp1.process_class == kkr_imp_sub_wc:
             imp1_sub = self.ctx.imp1
         else:
             if _debug:
@@ -746,6 +746,8 @@ def run_kkrimp_scf(self):
             builder.options = self.inputs.scf.options
         if 'wf_parameters' in self.inputs.scf:
             builder.wf_parameters = self.inputs.scf.wf_parameters
+        if 'params_overwrite' in self.inputs.scf :
+            builder.params_overwrite = self.inputs.scf.params_overwrite
 
         # take care of LDA+U settings
         add_ldausettings, settings_LDAU_combined = self.get_ldau_combined()

aiida_kkr/workflows/gf_writeout.py

@@ -89,7 +89,7 @@ def define(cls, spec):
         super(kkr_flex_wc, cls).define(spec)
 
         spec.input('kkr', valid_type=Code, required=False)
-        spec.input('options', valid_type=Dict, required=False, default=lambda: Dict(dict=cls._options_default))
+        spec.input('options', valid_type=Dict, required=False)#, default=lambda: Dict(dict=cls._options_default))
         spec.input('wf_parameters', valid_type=Dict, required=False)
         spec.input('remote_data', valid_type=RemoteData, required=True)
         spec.input('impurity_info', valid_type=Dict, required=True)

aiida_kkr/workflows/imp_BdG.py

@@ -155,6 +155,13 @@ def define(cls, spec):
             required=False,
             help='Parent folder of previously converged host normal state KkrCalculation'
         )
+
+        spec.input(
+            'imp_scf.remote_data_gf',
+            valid_type=RemoteData,
+            required=False,
+            help='RemoteData node of precomputed host Green function'
+        )
 
         # inputs for impurity BdG scf
         spec.expose_inputs(
@@ -278,6 +285,8 @@ def imp_pot_calc(self):
         builder.kkr = self.inputs.kkr
         builder.kkrimp = self.inputs.kkrimp
         builder.remote_data_host = self.inputs.imp_scf.remote_data_host
+        if 'remote_data_gf' in self.inputs.imp_scf:
+            builder.remote_data_gf = self.inputs.imp_scf.remote_data_gf
         builder.wf_parameters = self.inputs.imp_scf.wf_parameters
         if 'options' in self.inputs.imp_scf:
             builder.options = self.inputs.imp_scf.options
@@ -429,7 +438,7 @@ def DOS_calc(self):
             if 'kkr' in self.inputs.dos.gf_writeout:
                 builder.kkr = self.inputs.dos.gf_writeout.kkr
             if 'params_kkr_overwrite' in self.inputs.dos.gf_writeout:
-                builder.params_kkr_overwrite = self.inputs.dos.gf_writeout.params_kkr_overwrite
+                builder.gf_writeout.params_kkr_overwrite = self.inputs.dos.gf_writeout.params_kkr_overwrite
             if 'host_remote' in self.inputs.dos.gf_writeout:
                 builder.host_remote = self.inputs.dos.gf_writeout.host_remote
             if 'options' in self.inputs.dos.gf_writeout:

aiida_kkr/workflows/kkr_imp_dos.py

@@ -439,9 +439,9 @@ def run_gfstep(self):
                 builder.params_kkr_overwrite = self.inputs.params_kkr_overwrite
             if 'gf_writeout' in self.inputs:
                 if 'params_kkr_overwrite' in self.inputs.gf_writeout:
-                    builder.params_kkr_overwrite = self.inputs.params_kkr_overwrite
+                    builder.params_kkr_overwrite = self.inputs.gf_writeout.params_kkr_overwrite
                 if 'options' in self.inputs.gf_writeout:
-                    builder.options = self.inputs.options
+                    builder.options = self.inputs.gf_writeout.options
 
             future = self.submit(builder)
 

aiida_kkr/workflows/kkr_imp_sub.py

@@ -118,7 +118,7 @@ def define(cls, spec):
         spec.input('remote_data_Efshift', valid_type=RemoteData, required=False)
         spec.input('kkrimp_remote', valid_type=RemoteData, required=False)
         spec.input('impurity_info', valid_type=Dict, required=False)
-        spec.input('options', valid_type=Dict, required=False, default=lambda: Dict(dict=cls._options_default))
+        spec.input('options', valid_type=Dict, required=False) #, default=lambda: Dict(dict=cls._options_default))
         spec.input('wf_parameters', valid_type=Dict, required=False, default=lambda: Dict(dict=cls._wf_default))
         spec.input(
             'settings_LDAU', valid_type=Dict, required=False, help='LDA+U settings. See KKRimpCalculation for details.'