From 9b4a9bc1539eea34fc87dcac14d30b970d56503c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= <p.ruessmann@fz-juelich.de>
Date: Thu, 9 Nov 2023 08:40:21 +0000
Subject: [PATCH] Fix strucplot input in plot_kkr for KkrimpCalculations
 default is now to not show the structure

---
 aiida_kkr/tools/plot_kkr.py | 27 +++++++++++++++++++++++++--
 1 file changed, 25 insertions(+), 2 deletions(-)

diff --git a/aiida_kkr/tools/plot_kkr.py b/aiida_kkr/tools/plot_kkr.py
index f5bd2e6d..63a1d6ea 100644
--- a/aiida_kkr/tools/plot_kkr.py
+++ b/aiida_kkr/tools/plot_kkr.py
@@ -382,6 +382,8 @@ class plot_kkr(object):
     :type switch_xy: bool
     :param iatom: list of atom indices which are supposed to be plotted (default: [], i.e. show all atoms)
     :type iatom: list
+    :param debug: activate debug output
+    :type debug: bool
 
     additional keyword arguments are passed onto the plotting function which allows, for example,
     to change the markers used in a DOS plot to crosses via `marker='x'`
@@ -400,8 +402,17 @@ def __init__(self, nodes=None, **kwargs):
         from aiida import load_profile
         load_profile()
 
+        # used to keep track of structure plotting
         self.sview = None
 
+        # debug mode
+        self.debug = False
+        if 'debug' in kwargs:
+            self.debug = kwargs.pop('debug')
+            print('start plot_kkr')
+            print('kwargs:', kwargs)
+
+        # grouping of node if a list of nodes is the input instead of a single node
         groupmode = False
         if type(nodes) == list:
             if len(nodes) > 1:
@@ -1047,8 +1058,12 @@ def plot_voro_calc(self, node, **kwargs):
     def plot_kkrimp_calc(self, node, return_rms=False, return_stot=False, plot_rms=True, **kwargs):
         """plot things from a kkrimp Calculation node"""
 
+        if self.debug:
+            print('in plot_kkrimp_calc')
+            print('kwargs:', kwargs)
+
         # plot impurity cluster
-        if kwargs.get('strucplot', True):
+        if kwargs.get('strucplot', False):
             if _has_ase_notebook():
                 self.sview = plot_imp_cluster(node, **kwargs)
             else:
@@ -1115,10 +1130,14 @@ def plot_kkrimp_sub_wc(self, node, **kwargs):
         """plot things from a kkrimp_sub_wc workflow"""
         from aiida_kkr.calculations import KkrimpCalculation
 
+        if self.debug:
+            print('in plot_kkrimp_sub_wc')
+            print('kwargs:', kwargs)
+
         impcalcs = [i.node for i in node.get_outgoing(node_class=KkrimpCalculation).all()]
 
         # plot impurity cluster
-        if len(impcalcs) > 0 and kwargs.get('strucplot', True):
+        if len(impcalcs) > 0 and kwargs.get('strucplot', False):
             if _has_ase_notebook():
                 self.sview = plot_imp_cluster(impcalcs[0], **kwargs)
             else:
@@ -1232,6 +1251,10 @@ def plot_kkrimp_dos_wc(self, node, **kwargs):
         from masci_tools.vis.kkr_plot_dos import dosplot
         from matplotlib.pyplot import show, figure, title, xticks, xlabel, axvline
 
+        if self.debug:
+            print('in plot_kkrimp_dos_wc')
+            print('kwargs:', kwargs)
+
         interpol, all_atoms, l_channels, sum_spins, switch_xy = True, False, True, False, False
         ptitle = None
         if 'ptitle' in list(kwargs.keys()):