Working STM workflow

JuDFTteam · Apr 3, 2024 · aab7c9a · aab7c9a
1 parent 4ef825c
commit aab7c9a
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Showing 5 changed files with 211 additions and 268 deletions.
diff --git a/aiida_kkr/tools/plot_kkr.py b/aiida_kkr/tools/plot_kkr.py
@@ -961,7 +961,7 @@ def plot_kkr_calc(self, node, **kwargs):
             rms = []
 
         if len(rms) > 1:
-            self.rmsplot(rms, neutr, nofig, ptitle, logscale, only, label=label)
+            self.rmsplot(rms, neutr, nofig, p, logscale, only, label=label)
             # maybe save as file
             save_fig_to_file(kwargs, 'plot_kkr_out_rms.png')
 

diff --git a/aiida_kkr/tools/tools_STM_scan.py b/aiida_kkr/tools/tools_STM_scan.py
@@ -111,7 +111,7 @@ def get_imp_info_add_position(host_calc, imp_info, add_position):
     Create combined impurity info node for the original
     imp cluster + an additional (STM tip) position
     """
-
+    
     # extract host structure
     host_structure = find_parent_structure(host_calc)
 
@@ -138,7 +138,7 @@ def get_imp_info_add_position(host_calc, imp_info, add_position):
 
 
 @engine.calcfunction
-def get_imp_info_add_position_cf(host_remote, imp_info, add_position):
+def get_imp_info_add_position_cf(add_position, host_remote, imp_info ):
     """
     Create a new impurty info node that combines the impurity cluster
     of an original calculation and an STM scanning position.
@@ -227,4 +227,4 @@ def create_combined_potential_node_cf(add_position, host_remote, imp_potential_n
 
     pot_combined_node = create_combined_potential_node(add_position, host_remote, imp_potential_node)
 
-    return pot_combined_node
+    return pot_combined_node