From fab8c539706f546ed4f80b1987b6a980fafe3c1b Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Wed, 29 Jun 2022 14:34:58 +0200
Subject: [PATCH 01/15] Add empty CHANGELOG entry

---
 CHANGELOG.md | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index b9850c7a2..dc0abffa3 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -1,5 +1,10 @@
 # Changelog
 
+## latest
+[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.2...develop)
+
+Nothing here yet
+
 ## v.0.11.2
 [full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.1...v0.11.2)
 

From 56b9906863f7fd47a474d77cbe8a373d591c7704 Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Thu, 30 Jun 2022 17:18:42 +0200
Subject: [PATCH 02/15] Add reading of atomic elements from `greensf.hdf`

---
 masci_tools/tools/greensf_calculations.py     |  8 +++---
 masci_tools/tools/greensfunction.py           | 15 ++++++++++
 tests/tools/test_jij/test_jij.csv             | 28 +++++++++----------
 tests/tools/test_jij/test_jij_max_shells.csv  | 16 +++++------
 tests/tools/test_jij/test_jij_tensor.csv      | 28 +++++++++----------
 .../test_jij/test_jij_tensor_max_shells.csv   | 16 +++++------
 tests/tools/test_jij/test_jij_tensor_x.csv    | 28 +++++++++----------
 tests/tools/test_jij/test_jij_tensor_y.csv    | 28 +++++++++----------
 8 files changed, 91 insertions(+), 76 deletions(-)

diff --git a/masci_tools/tools/greensf_calculations.py b/masci_tools/tools/greensf_calculations.py
index 2a86566dd..7e5d76a1c 100644
--- a/masci_tools/tools/greensf_calculations.py
+++ b/masci_tools/tools/greensf_calculations.py
@@ -78,8 +78,8 @@ def calculate_heisenberg_jij(
         jij_constants['R_ij_x'].append(g1.atomDiff.tolist()[0])
         jij_constants['R_ij_y'].append(g1.atomDiff.tolist()[1])
         jij_constants['R_ij_z'].append(g1.atomDiff.tolist()[2])
-        jij_constants['Atom i'].append(g1.extras['atom_label'])
-        jij_constants['Atom j'].append(g1.extras['atom_labelp'])
+        jij_constants['Atom i'].append(f"{g1.extras['atom_label']}({g1.extras['element']})")
+        jij_constants['Atom j'].append(f"{g1.extras['atom_labelp']}({g1.extras['elementp']})")
         jij_constants['J_ij'].append(jij.real * 1000)  #Convert to meV
 
     return pd.DataFrame.from_dict(jij_constants)
@@ -128,8 +128,8 @@ def calculate_heisenberg_tensor(hdffileORgreensfunctions: FileLike | list[Greens
         jij_tensor['R_ij_x'].append(g1.atomDiff.tolist()[0])
         jij_tensor['R_ij_y'].append(g1.atomDiff.tolist()[1])
         jij_tensor['R_ij_z'].append(g1.atomDiff.tolist()[2])
-        jij_tensor['Atom i'].append(g1.extras['atom_label'])
-        jij_tensor['Atom j'].append(g1.extras['atom_labelp'])
+        jij_tensor['Atom i'].append(f"{g1.extras['atom_label']}({g1.extras['element']})")
+        jij_tensor['Atom j'].append(f"{g1.extras['atom_labelp']}({g1.extras['elementp']})")
 
         for sigmai_str in ('x', 'y', 'z'):
             for sigmaj_str in ('x', 'y', 'z'):
diff --git a/masci_tools/tools/greensfunction.py b/masci_tools/tools/greensfunction.py
index 4b7850834..420cb906d 100644
--- a/masci_tools/tools/greensfunction.py
+++ b/masci_tools/tools/greensfunction.py
@@ -232,6 +232,14 @@ def _get_sphavg_recipe(group_name: str, index: int, contour: int, version: int |
             ]
         }
 
+    if version is not None and version >= 8:
+        recipe['attributes']['atoms_elements'] = {
+            'h5path': '/atoms/atomicNumbers',
+            'description': 'Atomic numbers',
+            'transforms': [Transformation(name='periodic_elements')]
+        }
+        recipe['attributes']['atoms_groups'] = {'h5path': '/atoms/equivAtomsGroup'}
+
     return recipe
 
 
@@ -505,6 +513,13 @@ def __init__(self, element: GreensfElement, data: dict[str, Any], attributes: di
         self._local_spin_frame = attributes.get('local_spin_frame', True)
         self._local_real_frame = attributes.get('local_real_frame', True)
 
+        self.extras['element'] = 'Unknown'
+        self.extras['elementp'] = 'Unknown'
+        if 'atoms_elements' in self.extras:
+            element_map = self.extras['atoms_elements']
+            self.extras['element'] = element_map[list(self.extras['atoms_groups']).index(self.atomType)]
+            self.extras['elementp'] = element_map[list(self.extras['atoms_groups']).index(self.atomTypep)]
+
         self.kpoints = None
         self.kpath = None
         self._nkpts = attributes.get('nkpts', 0)
diff --git a/tests/tools/test_jij/test_jij.csv b/tests/tools/test_jij/test_jij.csv
index 149f8fa71..8e088a15c 100644
--- a/tests/tools/test_jij/test_jij.csv
+++ b/tests/tools/test_jij/test_jij.csv
@@ -1,15 +1,15 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_ij
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188944460424477
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188944460424473
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.188944460424477
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.188944460424473
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188944460424477
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188944460424473
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.18894446042448
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.188944460424473
-8,5.2119821660000003,0,0,5.2119821660000003,1,1,7.5758853182336745
-9,5.2119821660000003,0,-5.2119821660000003,0,1,1,7.5758853182336701
-10,5.2119821660000003,-5.2119821660000003,0,0,1,1,7.5758853182336736
-11,5.2119821660000003,5.2119821660000003,0,0,1,1,7.5758853182336745
-12,5.2119821660000003,0,5.2119821660000003,0,1,1,7.5758853182336727
-13,5.2119821660000003,0,0,-5.2119821660000003,1,1,7.5758853182336745
+0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
+1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
+2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
+3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
+4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
+5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
+6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448
+7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
+8,5.2119821660000003,0,0,5.2119821660000003,1(Unknown),1(Unknown),7.5758853182336745
+9,5.2119821660000003,0,-5.2119821660000003,0,1(Unknown),1(Unknown),7.5758853182336701
+10,5.2119821660000003,-5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758853182336736
+11,5.2119821660000003,5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758853182336745
+12,5.2119821660000003,0,5.2119821660000003,0,1(Unknown),1(Unknown),7.5758853182336727
+13,5.2119821660000003,0,0,-5.2119821660000003,1(Unknown),1(Unknown),7.5758853182336745
diff --git a/tests/tools/test_jij/test_jij_max_shells.csv b/tests/tools/test_jij/test_jij_max_shells.csv
index fad2d5320..ab2f46e87 100644
--- a/tests/tools/test_jij/test_jij_max_shells.csv
+++ b/tests/tools/test_jij/test_jij_max_shells.csv
@@ -1,9 +1,9 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_ij
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188944460424477
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188944460424473
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.188944460424477
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.188944460424473
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188944460424477
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188944460424473
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.18894446042448
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.188944460424473
+0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
+1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
+2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
+3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
+4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
+5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
+6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448
+7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
diff --git a/tests/tools/test_jij/test_jij_tensor.csv b/tests/tools/test_jij/test_jij_tensor.csv
index 33cb41695..aba353876 100644
--- a/tests/tools/test_jij/test_jij_tensor.csv
+++ b/tests/tools/test_jij/test_jij_tensor.csv
@@ -1,15 +1,15 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_xx,J_xy,J_xz,J_yx,J_yy,J_yz,J_zx,J_zy,J_zz,J_ij,A_ij,S_ij,D_ij
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102,16.188944460424484,0,0,2.3870354670186245e-14
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094,16.18894446042448,0,0,1.7134536961668566e-14
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.18894446042448,2.0486107759229747e-14,-5.8824020742903789e-18,-2.0486107759229747e-14,16.18894446042448,5.7718926572885514e-18,-5.8824020742903758e-18,5.7718926572886169e-18,-37.102291733149102,16.18894446042448,0,0,2.0486107759229747e-14
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.188944460424484,2.5410216513940486e-14,-5.882402074290335e-18,-2.5410216513940486e-14,16.188944460424484,5.7718926572886023e-18,-5.8824020742903065e-18,5.7718926572886446e-18,-37.102291733149094,16.188944460424484,0,0,2.5410216513940486e-14
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102,16.188944460424484,0,0,2.3870354670186245e-14
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094,16.18894446042448,0,0,1.7134536961668566e-14
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.188944460424487,2.4597852028140283e-14,-5.8824020742903427e-18,-2.4597852028140283e-14,16.188944460424487,5.771892657288593e-18,-5.882402074290325e-18,5.771892657288526e-18,-37.102291733149087,16.188944460424487,0,0,2.4597852028140283e-14
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.188944460424477,1.6448792415275211e-14,-5.8824020742902664e-18,-1.6448792415275211e-14,16.188944460424477,5.7718926572885699e-18,-5.8824020742903565e-18,5.7718926572886346e-18,-37.102291733149094,16.188944460424477,0,0,1.6448792415275211e-14
-8,5.2119821660000003,0,0,5.2119821660000003,1,1,7.5758853182336781,-1.2593918704444517e-15,-1.7836103910155061e-18,1.2593918704444517e-15,7.5758853182336781,-1.9768995817738697e-18,-1.7836103910155269e-18,-1.9768995817738519e-18,14.252285789954746,7.5758853182336781,0,0,-1.2593918704444517e-15
-9,5.2119821660000003,0,-5.2119821660000003,0,1,1,7.5758853182336683,6.0813877707948298e-16,-1.7836103910155054e-18,-6.0813877707948298e-16,7.5758853182336683,-1.976899581773865e-18,-1.7836103910154946e-18,-1.9768995817738724e-18,14.252285789954742,7.5758853182336683,0,0,6.0813877707948298e-16
-10,5.2119821660000003,-5.2119821660000003,0,0,1,1,7.5758853182336701,-4.0300539854222454e-16,-1.7836103910155e-18,4.0300539854222454e-16,7.5758853182336701,-1.9768995817738519e-18,-1.7836103910155512e-18,-1.9768995817738204e-18,14.252285789954746,7.5758853182336701,0,0,-4.0300539854222454e-16
-11,5.2119821660000003,5.2119821660000003,0,0,1,1,7.5758853182336701,1.0528969871823886e-16,-1.7836103910155304e-18,-1.0528969871823886e-16,7.5758853182336701,-1.9768995817738851e-18,-1.7836103910155007e-18,-1.9768995817738554e-18,14.252285789954742,7.5758853182336701,0,0,1.0528969871823886e-16
-12,5.2119821660000003,0,5.2119821660000003,0,1,1,7.5758853182336701,-5.3915587102270583e-16,-1.7836103910155096e-18,5.3915587102270583e-16,7.5758853182336701,-1.976899581773865e-18,-1.7836103910154988e-18,-1.9768995817738777e-18,14.252285789954746,7.5758853182336701,0,0,-5.3915587102270583e-16
-13,5.2119821660000003,0,0,-5.2119821660000003,1,1,7.5758853182336781,-1.2593918704444517e-15,-1.7836103910155061e-18,1.2593918704444517e-15,7.5758853182336781,-1.9768995817738697e-18,-1.7836103910155269e-18,-1.9768995817738519e-18,14.252285789954746,7.5758853182336781,0,0,-1.2593918704444517e-15
+0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102,16.188944460424484,0,0,2.3870354670186245e-14
+1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094,16.18894446042448,0,0,1.7134536961668566e-14
+2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,2.0486107759229747e-14,-5.8824020742903789e-18,-2.0486107759229747e-14,16.18894446042448,5.7718926572885514e-18,-5.8824020742903758e-18,5.7718926572886169e-18,-37.102291733149102,16.18894446042448,0,0,2.0486107759229747e-14
+3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.5410216513940486e-14,-5.882402074290335e-18,-2.5410216513940486e-14,16.188944460424484,5.7718926572886023e-18,-5.8824020742903065e-18,5.7718926572886446e-18,-37.102291733149094,16.188944460424484,0,0,2.5410216513940486e-14
+4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102,16.188944460424484,0,0,2.3870354670186245e-14
+5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094,16.18894446042448,0,0,1.7134536961668566e-14
+6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424487,2.4597852028140283e-14,-5.8824020742903427e-18,-2.4597852028140283e-14,16.188944460424487,5.771892657288593e-18,-5.882402074290325e-18,5.771892657288526e-18,-37.102291733149087,16.188944460424487,0,0,2.4597852028140283e-14
+7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477,1.6448792415275211e-14,-5.8824020742902664e-18,-1.6448792415275211e-14,16.188944460424477,5.7718926572885699e-18,-5.8824020742903565e-18,5.7718926572886346e-18,-37.102291733149094,16.188944460424477,0,0,1.6448792415275211e-14
+8,5.2119821660000003,0,0,5.2119821660000003,1(Unknown),1(Unknown),7.5758853182336781,-1.2593918704444517e-15,-1.7836103910155061e-18,1.2593918704444517e-15,7.5758853182336781,-1.9768995817738697e-18,-1.7836103910155269e-18,-1.9768995817738519e-18,14.252285789954746,7.5758853182336781,0,0,-1.2593918704444517e-15
+9,5.2119821660000003,0,-5.2119821660000003,0,1(Unknown),1(Unknown),7.5758853182336683,6.0813877707948298e-16,-1.7836103910155054e-18,-6.0813877707948298e-16,7.5758853182336683,-1.976899581773865e-18,-1.7836103910154946e-18,-1.9768995817738724e-18,14.252285789954742,7.5758853182336683,0,0,6.0813877707948298e-16
+10,5.2119821660000003,-5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758853182336701,-4.0300539854222454e-16,-1.7836103910155e-18,4.0300539854222454e-16,7.5758853182336701,-1.9768995817738519e-18,-1.7836103910155512e-18,-1.9768995817738204e-18,14.252285789954746,7.5758853182336701,0,0,-4.0300539854222454e-16
+11,5.2119821660000003,5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758853182336701,1.0528969871823886e-16,-1.7836103910155304e-18,-1.0528969871823886e-16,7.5758853182336701,-1.9768995817738851e-18,-1.7836103910155007e-18,-1.9768995817738554e-18,14.252285789954742,7.5758853182336701,0,0,1.0528969871823886e-16
+12,5.2119821660000003,0,5.2119821660000003,0,1(Unknown),1(Unknown),7.5758853182336701,-5.3915587102270583e-16,-1.7836103910155096e-18,5.3915587102270583e-16,7.5758853182336701,-1.976899581773865e-18,-1.7836103910154988e-18,-1.9768995817738777e-18,14.252285789954746,7.5758853182336701,0,0,-5.3915587102270583e-16
+13,5.2119821660000003,0,0,-5.2119821660000003,1(Unknown),1(Unknown),7.5758853182336781,-1.2593918704444517e-15,-1.7836103910155061e-18,1.2593918704444517e-15,7.5758853182336781,-1.9768995817738697e-18,-1.7836103910155269e-18,-1.9768995817738519e-18,14.252285789954746,7.5758853182336781,0,0,-1.2593918704444517e-15
diff --git a/tests/tools/test_jij/test_jij_tensor_max_shells.csv b/tests/tools/test_jij/test_jij_tensor_max_shells.csv
index 9a4bc5d75..f5be86544 100644
--- a/tests/tools/test_jij/test_jij_tensor_max_shells.csv
+++ b/tests/tools/test_jij/test_jij_tensor_max_shells.csv
@@ -1,9 +1,9 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_xx,J_xy,J_xz,J_yx,J_yy,J_yz,J_zx,J_zy,J_zz
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.18894446042448,2.0486107759229747e-14,-5.8824020742903789e-18,-2.0486107759229747e-14,16.18894446042448,5.7718926572885514e-18,-5.8824020742903758e-18,5.7718926572886169e-18,-37.102291733149102
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.188944460424484,2.5410216513940486e-14,-5.882402074290335e-18,-2.5410216513940486e-14,16.188944460424484,5.7718926572886023e-18,-5.8824020742903065e-18,5.7718926572886446e-18,-37.102291733149094
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.188944460424487,2.4597852028140283e-14,-5.8824020742903427e-18,-2.4597852028140283e-14,16.188944460424487,5.771892657288593e-18,-5.882402074290325e-18,5.771892657288526e-18,-37.102291733149087
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.188944460424477,1.6448792415275211e-14,-5.8824020742902664e-18,-1.6448792415275211e-14,16.188944460424477,5.7718926572885699e-18,-5.8824020742903565e-18,5.7718926572886346e-18,-37.102291733149094
+0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102
+1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094
+2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,2.0486107759229747e-14,-5.8824020742903789e-18,-2.0486107759229747e-14,16.18894446042448,5.7718926572885514e-18,-5.8824020742903758e-18,5.7718926572886169e-18,-37.102291733149102
+3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.5410216513940486e-14,-5.882402074290335e-18,-2.5410216513940486e-14,16.188944460424484,5.7718926572886023e-18,-5.8824020742903065e-18,5.7718926572886446e-18,-37.102291733149094
+4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102
+5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094
+6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424487,2.4597852028140283e-14,-5.8824020742903427e-18,-2.4597852028140283e-14,16.188944460424487,5.771892657288593e-18,-5.882402074290325e-18,5.771892657288526e-18,-37.102291733149087
+7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477,1.6448792415275211e-14,-5.8824020742902664e-18,-1.6448792415275211e-14,16.188944460424477,5.7718926572885699e-18,-5.8824020742903565e-18,5.7718926572886346e-18,-37.102291733149094
diff --git a/tests/tools/test_jij/test_jij_tensor_x.csv b/tests/tools/test_jij/test_jij_tensor_x.csv
index 05acd5016..f3a9d566e 100644
--- a/tests/tools/test_jij/test_jij_tensor_x.csv
+++ b/tests/tools/test_jij/test_jij_tensor_x.csv
@@ -1,15 +1,15 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_xx,J_xy,J_xz,J_yx,J_yy,J_yz,J_zx,J_zy,J_zz,J_ij,A_ij,S_ij,D_ij
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,-37.102292940080588,-7.4356311370673499e-15,2.7189686488135754e-10,3.717815568533675e-15,16.188964801782681,-1.8589077842668375e-15,2.7195820883823837e-10,5.4605416162838355e-15,16.188964801782745,16.188964801782713,-3.1974423109204508e-14,1.8008169160084992e-15,-3.6597247002753363e-15
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,-37.102292940080552,-1.2779991016834508e-14,2.7190058269692608e-10,2.5559982033669018e-15,16.188964801782685,-1.3941808382001282e-15,2.7194519648374848e-10,3.8920881733086909e-15,16.188964801782742,16.188964801782713,-2.8421709430404007e-14,1.2489536675542814e-15,-2.6431345057544098e-15
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,-37.102292940080567,5.5767233528005128e-15,2.7188199361908343e-10,-9.2945389213341886e-15,16.188964801782678,-3.2530886224669657e-15,2.719656444693754e-10,3.4273612272419821e-15,16.188964801782717,16.188964801782696,-1.9539925233402755e-14,8.7136302387508186e-17,-3.3402249248544737e-15
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,-37.102292940080559,-4.4149059876337389e-15,2.7191452450530809e-10,3.717815568533675e-15,16.188964801782664,-4.6472694606670943e-15,2.7196006774602264e-10,5.1119964067338036e-15,16.188964801782731,16.188964801782696,-3.3750779948604759e-14,2.3236347303335464e-16,-4.8796329337004489e-15
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,-37.102292940080588,-7.4356311370673499e-15,2.7189686488135754e-10,3.717815568533675e-15,16.188964801782681,-1.8589077842668375e-15,2.7195820883823837e-10,5.4605416162838355e-15,16.188964801782745,16.188964801782713,-3.1974423109204508e-14,1.8008169160084992e-15,-3.6597247002753363e-15
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,-37.102292940080552,-1.2779991016834508e-14,2.7190058269692608e-10,2.5559982033669018e-15,16.188964801782685,-1.3941808382001282e-15,2.7194519648374848e-10,3.8920881733086909e-15,16.188964801782742,16.188964801782713,-2.8421709430404007e-14,1.2489536675542814e-15,-2.6431345057544098e-15
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,-37.102292940080567,4.6472694606670937e-16,2.7185875727178007e-10,-8.36508502920077e-15,16.188964801782664,0,2.7196192665380686e-10,5.5767233528005128e-15,16.188964801782717,16.188964801782689,-2.6645352591003757e-14,2.7883616764002564e-15,-2.7883616764002564e-15
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,-37.102292940080545,-5.5767233528005128e-15,2.7190894778195528e-10,8.1327215561674154e-15,16.188964801782664,-2.7883616764002564e-15,2.7196750337715967e-10,4.1244516463420464e-15,16.188964801782745,16.188964801782703,-4.0856207306205761e-14,6.6804498497089497e-16,-3.4564066613711514e-15
-8,5.2119821660000003,0,0,5.2119821660000003,1,1,14.252286687805961,-3.8339973050503523e-15,-3.4119555289798704e-11,-1.5103625747168055e-15,7.5758723189101502,3.4854520955003205e-16,-3.4122343651475104e-11,-6.7167566423704094e-16,7.5758723189101458,7.5758723189101485,2.2204460492503131e-15,-1.6156522734350444e-16,5.101104368935365e-16
-9,5.2119821660000003,0,-5.2119821660000003,0,1,1,14.252286687805949,1.1618173651667736e-15,-3.4118277290697021e-11,-1.6846351794918217e-15,7.5758723189101449,0,-3.4115372747284101e-11,3.5144975296294896e-15,7.575872318910152,7.5758723189101485,-3.5527136788005009e-15,1.7572487648147448e-15,-1.7572487648147448e-15
-10,5.2119821660000003,-5.2119821660000003,0,0,1,1,14.252286687805947,-1.452271706458467e-16,-3.4116883109858818e-11,-1.713680613620991e-15,7.5758723189101485,-1.6265443112334828e-15,-3.4116302201176237e-11,3.6016338320169984e-15,7.5758723189101529,7.5758723189101502,-2.2204460492503131e-15,9.8754476039175779e-16,-2.6140890716252404e-15
-11,5.2119821660000003,5.2119821660000003,0,0,1,1,14.252286687805949,-2.0331803890418536e-16,-3.4119787653271738e-11,-1.9460440866543455e-15,7.5758723189101449,-5.8090868258338679e-16,-3.4116069837703203e-11,3.2530886224669657e-15,7.5758723189101511,7.5758723189101485,-3.1086244689504383e-15,1.3360899699417895e-15,-1.9169986525251761e-15
-12,5.2119821660000003,0,5.2119821660000003,0,1,1,14.252286687805949,9.0040845800424961e-16,-3.411943910806219e-11,-1.7717714818793297e-15,7.5758723189101449,-2.3236347303335468e-16,-3.4114675656865006e-11,2.5269527692377324e-15,7.5758723189101529,7.5758723189101485,-3.9968028886505635e-15,1.1472946481021889e-15,-1.3796581211355435e-15
-13,5.2119821660000003,0,0,-5.2119821660000003,1,1,14.252286687805961,-3.8339973050503523e-15,-3.4119555289798704e-11,-1.5103625747168055e-15,7.5758723189101502,3.4854520955003205e-16,-3.4122343651475104e-11,-6.7167566423704094e-16,7.5758723189101458,7.5758723189101485,2.2204460492503131e-15,-1.6156522734350444e-16,5.101104368935365e-16
+0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080588,-7.4356311370673499e-15,2.7189686488135754e-10,3.717815568533675e-15,16.188964801782681,-1.8589077842668375e-15,2.7195820883823837e-10,5.4605416162838355e-15,16.188964801782745,16.188964801782713,-3.1974423109204508e-14,1.8008169160084992e-15,-3.6597247002753363e-15
+1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080552,-1.2779991016834508e-14,2.7190058269692608e-10,2.5559982033669018e-15,16.188964801782685,-1.3941808382001282e-15,2.7194519648374848e-10,3.8920881733086909e-15,16.188964801782742,16.188964801782713,-2.8421709430404007e-14,1.2489536675542814e-15,-2.6431345057544098e-15
+2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080567,5.5767233528005128e-15,2.7188199361908343e-10,-9.2945389213341886e-15,16.188964801782678,-3.2530886224669657e-15,2.719656444693754e-10,3.4273612272419821e-15,16.188964801782717,16.188964801782696,-1.9539925233402755e-14,8.7136302387508186e-17,-3.3402249248544737e-15
+3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080559,-4.4149059876337389e-15,2.7191452450530809e-10,3.717815568533675e-15,16.188964801782664,-4.6472694606670943e-15,2.7196006774602264e-10,5.1119964067338036e-15,16.188964801782731,16.188964801782696,-3.3750779948604759e-14,2.3236347303335464e-16,-4.8796329337004489e-15
+4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080588,-7.4356311370673499e-15,2.7189686488135754e-10,3.717815568533675e-15,16.188964801782681,-1.8589077842668375e-15,2.7195820883823837e-10,5.4605416162838355e-15,16.188964801782745,16.188964801782713,-3.1974423109204508e-14,1.8008169160084992e-15,-3.6597247002753363e-15
+5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080552,-1.2779991016834508e-14,2.7190058269692608e-10,2.5559982033669018e-15,16.188964801782685,-1.3941808382001282e-15,2.7194519648374848e-10,3.8920881733086909e-15,16.188964801782742,16.188964801782713,-2.8421709430404007e-14,1.2489536675542814e-15,-2.6431345057544098e-15
+6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080567,4.6472694606670937e-16,2.7185875727178007e-10,-8.36508502920077e-15,16.188964801782664,0,2.7196192665380686e-10,5.5767233528005128e-15,16.188964801782717,16.188964801782689,-2.6645352591003757e-14,2.7883616764002564e-15,-2.7883616764002564e-15
+7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080545,-5.5767233528005128e-15,2.7190894778195528e-10,8.1327215561674154e-15,16.188964801782664,-2.7883616764002564e-15,2.7196750337715967e-10,4.1244516463420464e-15,16.188964801782745,16.188964801782703,-4.0856207306205761e-14,6.6804498497089497e-16,-3.4564066613711514e-15
+8,5.2119821660000003,0,0,5.2119821660000003,1(Unknown),1(Unknown),14.252286687805961,-3.8339973050503523e-15,-3.4119555289798704e-11,-1.5103625747168055e-15,7.5758723189101502,3.4854520955003205e-16,-3.4122343651475104e-11,-6.7167566423704094e-16,7.5758723189101458,7.5758723189101485,2.2204460492503131e-15,-1.6156522734350444e-16,5.101104368935365e-16
+9,5.2119821660000003,0,-5.2119821660000003,0,1(Unknown),1(Unknown),14.252286687805949,1.1618173651667736e-15,-3.4118277290697021e-11,-1.6846351794918217e-15,7.5758723189101449,0,-3.4115372747284101e-11,3.5144975296294896e-15,7.575872318910152,7.5758723189101485,-3.5527136788005009e-15,1.7572487648147448e-15,-1.7572487648147448e-15
+10,5.2119821660000003,-5.2119821660000003,0,0,1(Unknown),1(Unknown),14.252286687805947,-1.452271706458467e-16,-3.4116883109858818e-11,-1.713680613620991e-15,7.5758723189101485,-1.6265443112334828e-15,-3.4116302201176237e-11,3.6016338320169984e-15,7.5758723189101529,7.5758723189101502,-2.2204460492503131e-15,9.8754476039175779e-16,-2.6140890716252404e-15
+11,5.2119821660000003,5.2119821660000003,0,0,1(Unknown),1(Unknown),14.252286687805949,-2.0331803890418536e-16,-3.4119787653271738e-11,-1.9460440866543455e-15,7.5758723189101449,-5.8090868258338679e-16,-3.4116069837703203e-11,3.2530886224669657e-15,7.5758723189101511,7.5758723189101485,-3.1086244689504383e-15,1.3360899699417895e-15,-1.9169986525251761e-15
+12,5.2119821660000003,0,5.2119821660000003,0,1(Unknown),1(Unknown),14.252286687805949,9.0040845800424961e-16,-3.411943910806219e-11,-1.7717714818793297e-15,7.5758723189101449,-2.3236347303335468e-16,-3.4114675656865006e-11,2.5269527692377324e-15,7.5758723189101529,7.5758723189101485,-3.9968028886505635e-15,1.1472946481021889e-15,-1.3796581211355435e-15
+13,5.2119821660000003,0,0,-5.2119821660000003,1(Unknown),1(Unknown),14.252286687805961,-3.8339973050503523e-15,-3.4119555289798704e-11,-1.5103625747168055e-15,7.5758723189101502,3.4854520955003205e-16,-3.4122343651475104e-11,-6.7167566423704094e-16,7.5758723189101458,7.5758723189101485,2.2204460492503131e-15,-1.6156522734350444e-16,5.101104368935365e-16
diff --git a/tests/tools/test_jij/test_jij_tensor_y.csv b/tests/tools/test_jij/test_jij_tensor_y.csv
index d6c3cdd56..3103225fd 100644
--- a/tests/tools/test_jij/test_jij_tensor_y.csv
+++ b/tests/tools/test_jij/test_jij_tensor_y.csv
@@ -1,15 +1,15 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_xx,J_xy,J_xz,J_yx,J_yy,J_yz,J_zx,J_zy,J_zz,J_ij,A_ij,S_ij,D_ij
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188964802352359,2.7198051573164957e-10,-4.182542514600385e-15,2.7199306335919333e-10,-37.102292939728208,2.7202512951847196e-10,6.970904191000641e-16,2.7177045915202739e-10,16.18896480235238,16.18896480235237,-1.0658141036401503e-14,-1.7427260477501606e-15,-2.4398164668502245e-15
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188964802352366,2.7200351971547981e-10,1.3941808382001282e-15,2.719863248184754e-10,-37.102292939728208,2.7200654044062931e-10,1.9750895207835148e-15,2.7174071662747911e-10,16.188964802352366,16.188964802352366,0,1.6846351794918215e-15,-2.9045434129169329e-16
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.188964802352366,2.7198469827416414e-10,-6.5061772449339314e-15,2.720009637172765e-10,-37.102292939728194,2.7201304661787423e-10,-5.4605416162838355e-15,2.7173699881191062e-10,16.188964802352356,16.188964802352359,5.3290705182007514e-15,-5.9833594306088834e-15,-5.2281781432504793e-16
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.188964802352366,2.7198446591069113e-10,4.6472694606670937e-16,2.7199190154182816e-10,-37.102292939728187,2.7200746989452142e-10,4.8215420654421103e-15,2.717128330107151e-10,16.188964802352373,16.18896480235237,-3.5527136788005009e-15,2.6431345057544098e-15,-2.1784075596877005e-15
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188964802352359,2.7198051573164957e-10,-4.182542514600385e-15,2.7199306335919333e-10,-37.102292939728208,2.7202512951847196e-10,6.970904191000641e-16,2.7177045915202739e-10,16.18896480235238,16.18896480235237,-1.0658141036401503e-14,-1.7427260477501606e-15,-2.4398164668502245e-15
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188964802352366,2.7200351971547981e-10,1.3941808382001282e-15,2.719863248184754e-10,-37.102292939728208,2.7200654044062931e-10,1.9750895207835148e-15,2.7174071662747911e-10,16.188964802352366,16.188964802352366,0,1.6846351794918215e-15,-2.9045434129169329e-16
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.188964802352366,2.7199445754003157e-10,-9.9916293404342509e-15,2.7198190991248771e-10,-37.102292939728208,2.7199166917835514e-10,-1.1618173651667734e-16,2.7173142208855781e-10,16.188964802352356,16.188964802352359,5.3290705182007514e-15,-5.0539055384754641e-15,-4.9377238019587868e-15
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.188964802352366,2.7199515463045062e-10,-4.182542514600385e-15,2.7199166917835514e-10,-37.102292939728173,2.7201304661787423e-10,-5.8090868258338671e-17,2.7173328099634203e-10,16.188964802352359,16.188964802352363,3.5527136788005009e-15,-2.1203166914293618e-15,-2.0622258231710232e-15
-8,5.2119821660000003,0,0,5.2119821660000003,1,1,7.57587231885954,-3.4019406632921326e-11,8.1327215561674142e-16,-3.4018012452083129e-11,14.252286687739629,-3.4124783467941956e-11,-6.7530634350318711e-16,-3.4123273105367239e-11,7.5758723188595312,7.5758723188595356,4.4408920985006262e-15,6.8982906056777157e-17,7.4428924955996426e-16
-9,5.2119821660000003,0,-5.2119821660000003,0,1,1,7.5758723188595098,-3.4023937720645476e-11,-2.9045434129169337e-15,-3.4021614085915144e-11,14.252286687739629,-3.4122576014948137e-11,1.5684534429751442e-15,-3.4124434922732408e-11,7.57587231885954,7.5758723188595249,-1.5099033134902129e-14,-6.6804498497089477e-16,-2.2364984279460392e-15
-10,5.2119821660000003,-5.2119821660000003,0,0,1,1,7.5758723188595143,-3.402448958389393e-11,5.8090868258338679e-16,-3.4021120313534949e-11,14.252286687739627,-3.4122692196684658e-11,3.7759064367920138e-16,-3.4125364376624537e-11,7.57587231885954,7.5758723188595276,-1.2878587085651816e-14,4.7924966313129413e-16,1.016590194520927e-16
-11,5.2119821660000003,5.2119821660000003,0,0,1,1,7.5758723188595178,-3.4023821538908962e-11,-2.6721799398835791e-15,-3.4020800813759529e-11,14.252286687739632,-3.4123273105367239e-11,6.3899955084172544e-16,-3.4126061467043639e-11,7.5758723188595418,7.5758723188595294,-1.1990408665951691e-14,-1.0165901945209269e-15,-1.6555897453626522e-15
-12,5.2119821660000003,0,5.2119821660000003,0,1,1,7.5758723188595098,-3.4022979221319214e-11,-3.2530886224669657e-15,-3.4021004131798429e-11,14.252286687739632,-3.4123040741894205e-11,6.0995411671255612e-16,-3.4124667286205436e-11,7.5758723188595374,7.5758723188595241,-1.3766765505351941e-14,-1.3215672528772049e-15,-1.9315213695897608e-15
-13,5.2119821660000003,0,0,-5.2119821660000003,1,1,7.57587231885954,-3.4019406632921326e-11,8.1327215561674142e-16,-3.4018012452083129e-11,14.252286687739629,-3.4124783467941956e-11,-6.7530634350318711e-16,-3.4123273105367239e-11,7.5758723188595312,7.5758723188595356,4.4408920985006262e-15,6.8982906056777157e-17,7.4428924955996426e-16
+0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188964802352359,2.7198051573164957e-10,-4.182542514600385e-15,2.7199306335919333e-10,-37.102292939728208,2.7202512951847196e-10,6.970904191000641e-16,2.7177045915202739e-10,16.18896480235238,16.18896480235237,-1.0658141036401503e-14,-1.7427260477501606e-15,-2.4398164668502245e-15
+1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7200351971547981e-10,1.3941808382001282e-15,2.719863248184754e-10,-37.102292939728208,2.7200654044062931e-10,1.9750895207835148e-15,2.7174071662747911e-10,16.188964802352366,16.188964802352366,0,1.6846351794918215e-15,-2.9045434129169329e-16
+2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7198469827416414e-10,-6.5061772449339314e-15,2.720009637172765e-10,-37.102292939728194,2.7201304661787423e-10,-5.4605416162838355e-15,2.7173699881191062e-10,16.188964802352356,16.188964802352359,5.3290705182007514e-15,-5.9833594306088834e-15,-5.2281781432504793e-16
+3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7198446591069113e-10,4.6472694606670937e-16,2.7199190154182816e-10,-37.102292939728187,2.7200746989452142e-10,4.8215420654421103e-15,2.717128330107151e-10,16.188964802352373,16.18896480235237,-3.5527136788005009e-15,2.6431345057544098e-15,-2.1784075596877005e-15
+4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188964802352359,2.7198051573164957e-10,-4.182542514600385e-15,2.7199306335919333e-10,-37.102292939728208,2.7202512951847196e-10,6.970904191000641e-16,2.7177045915202739e-10,16.18896480235238,16.18896480235237,-1.0658141036401503e-14,-1.7427260477501606e-15,-2.4398164668502245e-15
+5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7200351971547981e-10,1.3941808382001282e-15,2.719863248184754e-10,-37.102292939728208,2.7200654044062931e-10,1.9750895207835148e-15,2.7174071662747911e-10,16.188964802352366,16.188964802352366,0,1.6846351794918215e-15,-2.9045434129169329e-16
+6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7199445754003157e-10,-9.9916293404342509e-15,2.7198190991248771e-10,-37.102292939728208,2.7199166917835514e-10,-1.1618173651667734e-16,2.7173142208855781e-10,16.188964802352356,16.188964802352359,5.3290705182007514e-15,-5.0539055384754641e-15,-4.9377238019587868e-15
+7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7199515463045062e-10,-4.182542514600385e-15,2.7199166917835514e-10,-37.102292939728173,2.7201304661787423e-10,-5.8090868258338671e-17,2.7173328099634203e-10,16.188964802352359,16.188964802352363,3.5527136788005009e-15,-2.1203166914293618e-15,-2.0622258231710232e-15
+8,5.2119821660000003,0,0,5.2119821660000003,1(Unknown),1(Unknown),7.57587231885954,-3.4019406632921326e-11,8.1327215561674142e-16,-3.4018012452083129e-11,14.252286687739629,-3.4124783467941956e-11,-6.7530634350318711e-16,-3.4123273105367239e-11,7.5758723188595312,7.5758723188595356,4.4408920985006262e-15,6.8982906056777157e-17,7.4428924955996426e-16
+9,5.2119821660000003,0,-5.2119821660000003,0,1(Unknown),1(Unknown),7.5758723188595098,-3.4023937720645476e-11,-2.9045434129169337e-15,-3.4021614085915144e-11,14.252286687739629,-3.4122576014948137e-11,1.5684534429751442e-15,-3.4124434922732408e-11,7.57587231885954,7.5758723188595249,-1.5099033134902129e-14,-6.6804498497089477e-16,-2.2364984279460392e-15
+10,5.2119821660000003,-5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758723188595143,-3.402448958389393e-11,5.8090868258338679e-16,-3.4021120313534949e-11,14.252286687739627,-3.4122692196684658e-11,3.7759064367920138e-16,-3.4125364376624537e-11,7.57587231885954,7.5758723188595276,-1.2878587085651816e-14,4.7924966313129413e-16,1.016590194520927e-16
+11,5.2119821660000003,5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758723188595178,-3.4023821538908962e-11,-2.6721799398835791e-15,-3.4020800813759529e-11,14.252286687739632,-3.4123273105367239e-11,6.3899955084172544e-16,-3.4126061467043639e-11,7.5758723188595418,7.5758723188595294,-1.1990408665951691e-14,-1.0165901945209269e-15,-1.6555897453626522e-15
+12,5.2119821660000003,0,5.2119821660000003,0,1(Unknown),1(Unknown),7.5758723188595098,-3.4022979221319214e-11,-3.2530886224669657e-15,-3.4021004131798429e-11,14.252286687739632,-3.4123040741894205e-11,6.0995411671255612e-16,-3.4124667286205436e-11,7.5758723188595374,7.5758723188595241,-1.3766765505351941e-14,-1.3215672528772049e-15,-1.9315213695897608e-15
+13,5.2119821660000003,0,0,-5.2119821660000003,1(Unknown),1(Unknown),7.57587231885954,-3.4019406632921326e-11,8.1327215561674142e-16,-3.4018012452083129e-11,14.252286687739629,-3.4124783467941956e-11,-6.7530634350318711e-16,-3.4123273105367239e-11,7.5758723188595312,7.5758723188595356,4.4408920985006262e-15,6.8982906056777157e-17,7.4428924955996426e-16

From 0fa1a17111aa94af671503dca6ac8de0142602b7 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 4 Jul 2022 17:09:09 +0000
Subject: [PATCH 03/15] [pre-commit.ci] pre-commit autoupdate
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

updates:
- [github.com/pre-commit/pre-commit-hooks: v4.2.0 → v4.3.0](https://github.com/pre-commit/pre-commit-hooks/compare/v4.2.0...v4.3.0)
- [github.com/asottile/pyupgrade: v2.32.0 → v2.34.0](https://github.com/asottile/pyupgrade/compare/v2.32.0...v2.34.0)
---
 .pre-commit-config.yaml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index c57088e12..9c3f92c57 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -5,7 +5,7 @@ ci:
 
 repos:
 -   repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.2.0
+    rev: v4.3.0
     hooks:
     - id: double-quote-string-fixer
       types: [python]
@@ -42,7 +42,7 @@ repos:
       ]
 
 -   repo: https://github.com/asottile/pyupgrade
-    rev: v2.32.0
+    rev: v2.34.0
     hooks:
     -   id: pyupgrade
         args: [

From 4e0ecc57e2139a121a3fc3e431be96b0d398c4dd Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Wed, 6 Jul 2022 11:12:05 +0200
Subject: [PATCH 04/15] Fix literalinclude directive in docs

---
 docs/source/user_guide/hdf5_parser.md               | 2 +-
 masci_tools/io/parsers/fleur/default_parse_tasks.py | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/source/user_guide/hdf5_parser.md b/docs/source/user_guide/hdf5_parser.md
index 502da2363..2cdf8a5c9 100644
--- a/docs/source/user_guide/hdf5_parser.md
+++ b/docs/source/user_guide/hdf5_parser.md
@@ -67,7 +67,7 @@ The recipe for extracting bandstructure information form the `banddos.hdf` looks
 ```{literalinclude} ../../../masci_tools/io/parsers/hdf5/recipes.py
 :language: python
 :linenos: true
-:lines: 170-323
+:pyobject: bands_recipe_format
 ```
 
 Each recipe can define the `datasets` and `attributes` entry (if one is not defined,
diff --git a/masci_tools/io/parsers/fleur/default_parse_tasks.py b/masci_tools/io/parsers/fleur/default_parse_tasks.py
index 44ab89cfc..d4d0766ca 100644
--- a/masci_tools/io/parsers/fleur/default_parse_tasks.py
+++ b/masci_tools/io/parsers/fleur/default_parse_tasks.py
@@ -63,7 +63,7 @@
 
 .. literalinclude:: ../../../../masci_tools/io/parsers/fleur/default_parse_tasks.py
    :language: python
-   :lines: 66-
+   :lines: 70-
    :linenos:
 
 """

From 0fc6f7fc27a51e5cf708f7f1053a45c2c417bf7c Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Wed, 6 Jul 2022 11:20:31 +0200
Subject: [PATCH 05/15] Add pylint disable for cyclic imports that can be
 safely ignored

---
 masci_tools/io/parsers/fleur/__init__.py | 4 ++--
 masci_tools/util/xml/common_functions.py | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/masci_tools/io/parsers/fleur/__init__.py b/masci_tools/io/parsers/fleur/__init__.py
index b8f11dcd4..f1e1b50f8 100644
--- a/masci_tools/io/parsers/fleur/__init__.py
+++ b/masci_tools/io/parsers/fleur/__init__.py
@@ -15,7 +15,7 @@
 
 from .fleur_inpxml_parser import inpxml_parser
 from .fleur_outxml_parser import outxml_parser, register_migration, conversion_function
-from . import task_migrations  #pylint: disable=unused-import
-from . import outxml_conversions  #pylint: disable=unused-import
+from . import task_migrations  #pylint: disable=unused-import,cyclic-import
+from . import outxml_conversions  #pylint: disable=unused-import,cyclic-import
 
 __all__ = ['inpxml_parser', 'outxml_parser', 'register_migration', 'conversion_function']
diff --git a/masci_tools/util/xml/common_functions.py b/masci_tools/util/xml/common_functions.py
index b977a309e..2a2a8eb1b 100644
--- a/masci_tools/util/xml/common_functions.py
+++ b/masci_tools/util/xml/common_functions.py
@@ -132,7 +132,7 @@ def reverse_xinclude(xmltree, schema_dict, included_tags, **kwargs):
 
     :raises ValueError: if the tag can not be found in the given xmltree
     """
-    from masci_tools.util.schema_dict_util import reverse_xinclude  #pylint: disable=redefined-outer-name
+    from masci_tools.util.schema_dict_util import reverse_xinclude  #pylint: disable=redefined-outer-name,cyclic-import
     warnings.warn('DEPRECATED: reverse_xinclude moved to masci_tools.util.schema_dict_util', DeprecationWarning)
     return reverse_xinclude(xmltree, schema_dict, included_tags, **kwargs)
 

From 66a18acf24451536d2c487e6564d19dff7ad8013 Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Wed, 6 Jul 2022 11:35:40 +0200
Subject: [PATCH 06/15] Fix two small pylint warnings

---
 masci_tools/io/cif2inp_ase.py                      | 2 +-
 masci_tools/io/parsers/fleur_schema/schema_dict.py | 5 ++---
 2 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/masci_tools/io/cif2inp_ase.py b/masci_tools/io/cif2inp_ase.py
index 7e8703971..0d30b7138 100644
--- a/masci_tools/io/cif2inp_ase.py
+++ b/masci_tools/io/cif2inp_ase.py
@@ -28,7 +28,7 @@
 Binv = np.linalg.inv(structure.cell)
 frac_coordinates = structure.arrays['positions'].dot(Binv)
 
-with open(inpFilename, 'w+') as f:
+with open(inpFilename, 'w+', encoding='utf-8') as f:
     natoms = len(structure.arrays['numbers'])
     f.write(structureFormula + '\r\n')
     f.write('&input film=F /\r\n')
diff --git a/masci_tools/io/parsers/fleur_schema/schema_dict.py b/masci_tools/io/parsers/fleur_schema/schema_dict.py
index 7c72303a9..b5551ef0c 100644
--- a/masci_tools/io/parsers/fleur_schema/schema_dict.py
+++ b/masci_tools/io/parsers/fleur_schema/schema_dict.py
@@ -143,10 +143,9 @@ def register_dec(func: F) -> F:
                 def cond_func(version):
                     if min_version is not None and max_version is not None:
                         return min_version_tuple <= version <= max_version_tuple
-                    elif min_version is not None:
+                    if min_version is not None:
                         return version >= min_version_tuple
-                    else:
-                        return version <= max_version_tuple
+                    return version <= max_version_tuple
 
                 registry[cond_func] = func
 

From 040fcc687faaa521483a6b7d31ef9739cf6f102a Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Wed, 6 Jul 2022 13:49:26 +0200
Subject: [PATCH 07/15] Convert atomDiff to Angstroem

This way the greensfunction outputs, e.g. the Jij Dataframes
mesh better with ase, pymatgen and AiiDA
---
 masci_tools/tools/greensfunction.py           |  3 +-
 tests/tools/test_jij/test_jij.csv             | 28 +++++++++----------
 tests/tools/test_jij/test_jij_max_shells.csv  | 16 +++++------
 tests/tools/test_jij/test_jij_tensor.csv      | 28 +++++++++----------
 .../test_jij/test_jij_tensor_max_shells.csv   | 16 +++++------
 tests/tools/test_jij/test_jij_tensor_x.csv    | 28 +++++++++----------
 tests/tools/test_jij/test_jij_tensor_y.csv    | 28 +++++++++----------
 7 files changed, 74 insertions(+), 73 deletions(-)

diff --git a/masci_tools/tools/greensfunction.py b/masci_tools/tools/greensfunction.py
index 420cb906d..b39a2439e 100644
--- a/masci_tools/tools/greensfunction.py
+++ b/masci_tools/tools/greensfunction.py
@@ -28,7 +28,7 @@
 
 from masci_tools.io.parsers.hdf5 import HDF5Reader
 from masci_tools.io.parsers.hdf5.reader import Transformation, AttribTransformation, HDF5Recipe
-from masci_tools.util.constants import HTR_TO_EV
+from masci_tools.util.constants import BOHR_A, HTR_TO_EV
 from masci_tools.io.common_functions import get_spin_rotation, get_wigner_matrix
 from masci_tools.util.typing import FileLike
 
@@ -426,6 +426,7 @@ def _read_element_header(hdffile: h5py.File, index: int) -> GreensfElement:
     kresolved = element.attrs.get('l_kresolved', [0])[0] == 1
     atomDiff = np.array(element.attrs['atomDiff'])
     atomDiff[abs(atomDiff) < 1e-12] = 0.0
+    atomDiff *= BOHR_A
     nLO = element.attrs['numLOs'][0]
 
     return GreensfElement(l, lp, atomType, atomTypep, sphavg, onsite, kresolved, contour, nLO, atomDiff)
diff --git a/tests/tools/test_jij/test_jij.csv b/tests/tools/test_jij/test_jij.csv
index 8e088a15c..98478739c 100644
--- a/tests/tools/test_jij/test_jij.csv
+++ b/tests/tools/test_jij/test_jij.csv
@@ -1,15 +1,15 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_ij
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
-8,5.2119821660000003,0,0,5.2119821660000003,1(Unknown),1(Unknown),7.5758853182336745
-9,5.2119821660000003,0,-5.2119821660000003,0,1(Unknown),1(Unknown),7.5758853182336701
-10,5.2119821660000003,-5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758853182336736
-11,5.2119821660000003,5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758853182336745
-12,5.2119821660000003,0,5.2119821660000003,0,1(Unknown),1(Unknown),7.5758853182336727
-13,5.2119821660000003,0,0,-5.2119821660000003,1(Unknown),1(Unknown),7.5758853182336745
+0,2.388551917724,1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424477
+1,2.388551917724,1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424473
+2,2.388551917724,-1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424477
+3,2.388551917724,-1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424473
+4,2.388551917724,-1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424477
+5,2.388551917724,-1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424473
+6,2.388551917724,1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.18894446042448
+7,2.388551917724,1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424473
+8,2.7580621853429999,0,0,2.7580621853432228,1(Unknown),1(Unknown),7.5758853182336745
+9,2.7580621853429999,0,-2.7580621853432228,0,1(Unknown),1(Unknown),7.5758853182336701
+10,2.7580621853429999,-2.7580621853432228,0,0,1(Unknown),1(Unknown),7.5758853182336736
+11,2.7580621853429999,2.7580621853432228,0,0,1(Unknown),1(Unknown),7.5758853182336745
+12,2.7580621853429999,0,2.7580621853432228,0,1(Unknown),1(Unknown),7.5758853182336727
+13,2.7580621853429999,0,0,-2.7580621853432228,1(Unknown),1(Unknown),7.5758853182336745
diff --git a/tests/tools/test_jij/test_jij_max_shells.csv b/tests/tools/test_jij/test_jij_max_shells.csv
index ab2f46e87..80291c454 100644
--- a/tests/tools/test_jij/test_jij_max_shells.csv
+++ b/tests/tools/test_jij/test_jij_max_shells.csv
@@ -1,9 +1,9 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_ij
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424473
+0,2.388551917724,1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424477
+1,2.388551917724,1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424473
+2,2.388551917724,-1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424477
+3,2.388551917724,-1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424473
+4,2.388551917724,-1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424477
+5,2.388551917724,-1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424473
+6,2.388551917724,1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.18894446042448
+7,2.388551917724,1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424473
diff --git a/tests/tools/test_jij/test_jij_tensor.csv b/tests/tools/test_jij/test_jij_tensor.csv
index aba353876..678f5af55 100644
--- a/tests/tools/test_jij/test_jij_tensor.csv
+++ b/tests/tools/test_jij/test_jij_tensor.csv
@@ -1,15 +1,15 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_xx,J_xy,J_xz,J_yx,J_yy,J_yz,J_zx,J_zy,J_zz,J_ij,A_ij,S_ij,D_ij
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102,16.188944460424484,0,0,2.3870354670186245e-14
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094,16.18894446042448,0,0,1.7134536961668566e-14
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,2.0486107759229747e-14,-5.8824020742903789e-18,-2.0486107759229747e-14,16.18894446042448,5.7718926572885514e-18,-5.8824020742903758e-18,5.7718926572886169e-18,-37.102291733149102,16.18894446042448,0,0,2.0486107759229747e-14
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.5410216513940486e-14,-5.882402074290335e-18,-2.5410216513940486e-14,16.188944460424484,5.7718926572886023e-18,-5.8824020742903065e-18,5.7718926572886446e-18,-37.102291733149094,16.188944460424484,0,0,2.5410216513940486e-14
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102,16.188944460424484,0,0,2.3870354670186245e-14
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094,16.18894446042448,0,0,1.7134536961668566e-14
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424487,2.4597852028140283e-14,-5.8824020742903427e-18,-2.4597852028140283e-14,16.188944460424487,5.771892657288593e-18,-5.882402074290325e-18,5.771892657288526e-18,-37.102291733149087,16.188944460424487,0,0,2.4597852028140283e-14
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477,1.6448792415275211e-14,-5.8824020742902664e-18,-1.6448792415275211e-14,16.188944460424477,5.7718926572885699e-18,-5.8824020742903565e-18,5.7718926572886346e-18,-37.102291733149094,16.188944460424477,0,0,1.6448792415275211e-14
-8,5.2119821660000003,0,0,5.2119821660000003,1(Unknown),1(Unknown),7.5758853182336781,-1.2593918704444517e-15,-1.7836103910155061e-18,1.2593918704444517e-15,7.5758853182336781,-1.9768995817738697e-18,-1.7836103910155269e-18,-1.9768995817738519e-18,14.252285789954746,7.5758853182336781,0,0,-1.2593918704444517e-15
-9,5.2119821660000003,0,-5.2119821660000003,0,1(Unknown),1(Unknown),7.5758853182336683,6.0813877707948298e-16,-1.7836103910155054e-18,-6.0813877707948298e-16,7.5758853182336683,-1.976899581773865e-18,-1.7836103910154946e-18,-1.9768995817738724e-18,14.252285789954742,7.5758853182336683,0,0,6.0813877707948298e-16
-10,5.2119821660000003,-5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758853182336701,-4.0300539854222454e-16,-1.7836103910155e-18,4.0300539854222454e-16,7.5758853182336701,-1.9768995817738519e-18,-1.7836103910155512e-18,-1.9768995817738204e-18,14.252285789954746,7.5758853182336701,0,0,-4.0300539854222454e-16
-11,5.2119821660000003,5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758853182336701,1.0528969871823886e-16,-1.7836103910155304e-18,-1.0528969871823886e-16,7.5758853182336701,-1.9768995817738851e-18,-1.7836103910155007e-18,-1.9768995817738554e-18,14.252285789954742,7.5758853182336701,0,0,1.0528969871823886e-16
-12,5.2119821660000003,0,5.2119821660000003,0,1(Unknown),1(Unknown),7.5758853182336701,-5.3915587102270583e-16,-1.7836103910155096e-18,5.3915587102270583e-16,7.5758853182336701,-1.976899581773865e-18,-1.7836103910154988e-18,-1.9768995817738777e-18,14.252285789954746,7.5758853182336701,0,0,-5.3915587102270583e-16
-13,5.2119821660000003,0,0,-5.2119821660000003,1(Unknown),1(Unknown),7.5758853182336781,-1.2593918704444517e-15,-1.7836103910155061e-18,1.2593918704444517e-15,7.5758853182336781,-1.9768995817738697e-18,-1.7836103910155269e-18,-1.9768995817738519e-18,14.252285789954746,7.5758853182336781,0,0,-1.2593918704444517e-15
+0,2.388551917724,1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102,16.188944460424484,0,0,2.3870354670186245e-14
+1,2.388551917724,1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094,16.18894446042448,0,0,1.7134536961668566e-14
+2,2.388551917724,-1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.18894446042448,2.0486107759229747e-14,-5.8824020742903789e-18,-2.0486107759229747e-14,16.18894446042448,5.7718926572885514e-18,-5.8824020742903758e-18,5.7718926572886169e-18,-37.102291733149102,16.18894446042448,0,0,2.0486107759229747e-14
+3,2.388551917724,-1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424484,2.5410216513940486e-14,-5.882402074290335e-18,-2.5410216513940486e-14,16.188944460424484,5.7718926572886023e-18,-5.8824020742903065e-18,5.7718926572886446e-18,-37.102291733149094,16.188944460424484,0,0,2.5410216513940486e-14
+4,2.388551917724,-1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102,16.188944460424484,0,0,2.3870354670186245e-14
+5,2.388551917724,-1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094,16.18894446042448,0,0,1.7134536961668566e-14
+6,2.388551917724,1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424487,2.4597852028140283e-14,-5.8824020742903427e-18,-2.4597852028140283e-14,16.188944460424487,5.771892657288593e-18,-5.882402074290325e-18,5.771892657288526e-18,-37.102291733149087,16.188944460424487,0,0,2.4597852028140283e-14
+7,2.388551917724,1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424477,1.6448792415275211e-14,-5.8824020742902664e-18,-1.6448792415275211e-14,16.188944460424477,5.7718926572885699e-18,-5.8824020742903565e-18,5.7718926572886346e-18,-37.102291733149094,16.188944460424477,0,0,1.6448792415275211e-14
+8,2.7580621853429999,0,0,2.7580621853432228,1(Unknown),1(Unknown),7.5758853182336781,-1.2593918704444517e-15,-1.7836103910155061e-18,1.2593918704444517e-15,7.5758853182336781,-1.9768995817738697e-18,-1.7836103910155269e-18,-1.9768995817738519e-18,14.252285789954746,7.5758853182336781,0,0,-1.2593918704444517e-15
+9,2.7580621853429999,0,-2.7580621853432228,0,1(Unknown),1(Unknown),7.5758853182336683,6.0813877707948298e-16,-1.7836103910155054e-18,-6.0813877707948298e-16,7.5758853182336683,-1.976899581773865e-18,-1.7836103910154946e-18,-1.9768995817738724e-18,14.252285789954742,7.5758853182336683,0,0,6.0813877707948298e-16
+10,2.7580621853429999,-2.7580621853432228,0,0,1(Unknown),1(Unknown),7.5758853182336701,-4.0300539854222454e-16,-1.7836103910155e-18,4.0300539854222454e-16,7.5758853182336701,-1.9768995817738519e-18,-1.7836103910155512e-18,-1.9768995817738204e-18,14.252285789954746,7.5758853182336701,0,0,-4.0300539854222454e-16
+11,2.7580621853429999,2.7580621853432228,0,0,1(Unknown),1(Unknown),7.5758853182336701,1.0528969871823886e-16,-1.7836103910155304e-18,-1.0528969871823886e-16,7.5758853182336701,-1.9768995817738851e-18,-1.7836103910155007e-18,-1.9768995817738554e-18,14.252285789954742,7.5758853182336701,0,0,1.0528969871823886e-16
+12,2.7580621853429999,0,2.7580621853432228,0,1(Unknown),1(Unknown),7.5758853182336701,-5.3915587102270583e-16,-1.7836103910155096e-18,5.3915587102270583e-16,7.5758853182336701,-1.976899581773865e-18,-1.7836103910154988e-18,-1.9768995817738777e-18,14.252285789954746,7.5758853182336701,0,0,-5.3915587102270583e-16
+13,2.7580621853429999,0,0,-2.7580621853432228,1(Unknown),1(Unknown),7.5758853182336781,-1.2593918704444517e-15,-1.7836103910155061e-18,1.2593918704444517e-15,7.5758853182336781,-1.9768995817738697e-18,-1.7836103910155269e-18,-1.9768995817738519e-18,14.252285789954746,7.5758853182336781,0,0,-1.2593918704444517e-15
diff --git a/tests/tools/test_jij/test_jij_tensor_max_shells.csv b/tests/tools/test_jij/test_jij_tensor_max_shells.csv
index f5be86544..9fc0d52fe 100644
--- a/tests/tools/test_jij/test_jij_tensor_max_shells.csv
+++ b/tests/tools/test_jij/test_jij_tensor_max_shells.csv
@@ -1,9 +1,9 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_xx,J_xy,J_xz,J_yx,J_yy,J_yz,J_zx,J_zy,J_zz
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,2.0486107759229747e-14,-5.8824020742903789e-18,-2.0486107759229747e-14,16.18894446042448,5.7718926572885514e-18,-5.8824020742903758e-18,5.7718926572886169e-18,-37.102291733149102
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.5410216513940486e-14,-5.882402074290335e-18,-2.5410216513940486e-14,16.188944460424484,5.7718926572886023e-18,-5.8824020742903065e-18,5.7718926572886446e-18,-37.102291733149094
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188944460424487,2.4597852028140283e-14,-5.8824020742903427e-18,-2.4597852028140283e-14,16.188944460424487,5.771892657288593e-18,-5.882402074290325e-18,5.771892657288526e-18,-37.102291733149087
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188944460424477,1.6448792415275211e-14,-5.8824020742902664e-18,-1.6448792415275211e-14,16.188944460424477,5.7718926572885699e-18,-5.8824020742903565e-18,5.7718926572886346e-18,-37.102291733149094
+0,2.388551917724,1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102
+1,2.388551917724,1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094
+2,2.388551917724,-1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.18894446042448,2.0486107759229747e-14,-5.8824020742903789e-18,-2.0486107759229747e-14,16.18894446042448,5.7718926572885514e-18,-5.8824020742903758e-18,5.7718926572886169e-18,-37.102291733149102
+3,2.388551917724,-1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424484,2.5410216513940486e-14,-5.882402074290335e-18,-2.5410216513940486e-14,16.188944460424484,5.7718926572886023e-18,-5.8824020742903065e-18,5.7718926572886446e-18,-37.102291733149094
+4,2.388551917724,-1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424484,2.3870354670186245e-14,-5.8824020742903951e-18,-2.3870354670186245e-14,16.188944460424484,5.77189265728862e-18,-5.882402074290281e-18,5.7718926572886084e-18,-37.102291733149102
+5,2.388551917724,-1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.18894446042448,1.7134536961668566e-14,-5.8824020742903242e-18,-1.7134536961668566e-14,16.18894446042448,5.7718926572886392e-18,-5.8824020742902656e-18,5.7718926572885907e-18,-37.102291733149094
+6,2.388551917724,1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188944460424487,2.4597852028140283e-14,-5.8824020742903427e-18,-2.4597852028140283e-14,16.188944460424487,5.771892657288593e-18,-5.882402074290325e-18,5.771892657288526e-18,-37.102291733149087
+7,2.388551917724,1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188944460424477,1.6448792415275211e-14,-5.8824020742902664e-18,-1.6448792415275211e-14,16.188944460424477,5.7718926572885699e-18,-5.8824020742903565e-18,5.7718926572886346e-18,-37.102291733149094
diff --git a/tests/tools/test_jij/test_jij_tensor_x.csv b/tests/tools/test_jij/test_jij_tensor_x.csv
index f3a9d566e..164d61240 100644
--- a/tests/tools/test_jij/test_jij_tensor_x.csv
+++ b/tests/tools/test_jij/test_jij_tensor_x.csv
@@ -1,15 +1,15 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_xx,J_xy,J_xz,J_yx,J_yy,J_yz,J_zx,J_zy,J_zz,J_ij,A_ij,S_ij,D_ij
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080588,-7.4356311370673499e-15,2.7189686488135754e-10,3.717815568533675e-15,16.188964801782681,-1.8589077842668375e-15,2.7195820883823837e-10,5.4605416162838355e-15,16.188964801782745,16.188964801782713,-3.1974423109204508e-14,1.8008169160084992e-15,-3.6597247002753363e-15
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080552,-1.2779991016834508e-14,2.7190058269692608e-10,2.5559982033669018e-15,16.188964801782685,-1.3941808382001282e-15,2.7194519648374848e-10,3.8920881733086909e-15,16.188964801782742,16.188964801782713,-2.8421709430404007e-14,1.2489536675542814e-15,-2.6431345057544098e-15
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080567,5.5767233528005128e-15,2.7188199361908343e-10,-9.2945389213341886e-15,16.188964801782678,-3.2530886224669657e-15,2.719656444693754e-10,3.4273612272419821e-15,16.188964801782717,16.188964801782696,-1.9539925233402755e-14,8.7136302387508186e-17,-3.3402249248544737e-15
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080559,-4.4149059876337389e-15,2.7191452450530809e-10,3.717815568533675e-15,16.188964801782664,-4.6472694606670943e-15,2.7196006774602264e-10,5.1119964067338036e-15,16.188964801782731,16.188964801782696,-3.3750779948604759e-14,2.3236347303335464e-16,-4.8796329337004489e-15
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080588,-7.4356311370673499e-15,2.7189686488135754e-10,3.717815568533675e-15,16.188964801782681,-1.8589077842668375e-15,2.7195820883823837e-10,5.4605416162838355e-15,16.188964801782745,16.188964801782713,-3.1974423109204508e-14,1.8008169160084992e-15,-3.6597247002753363e-15
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080552,-1.2779991016834508e-14,2.7190058269692608e-10,2.5559982033669018e-15,16.188964801782685,-1.3941808382001282e-15,2.7194519648374848e-10,3.8920881733086909e-15,16.188964801782742,16.188964801782713,-2.8421709430404007e-14,1.2489536675542814e-15,-2.6431345057544098e-15
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080567,4.6472694606670937e-16,2.7185875727178007e-10,-8.36508502920077e-15,16.188964801782664,0,2.7196192665380686e-10,5.5767233528005128e-15,16.188964801782717,16.188964801782689,-2.6645352591003757e-14,2.7883616764002564e-15,-2.7883616764002564e-15
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),-37.102292940080545,-5.5767233528005128e-15,2.7190894778195528e-10,8.1327215561674154e-15,16.188964801782664,-2.7883616764002564e-15,2.7196750337715967e-10,4.1244516463420464e-15,16.188964801782745,16.188964801782703,-4.0856207306205761e-14,6.6804498497089497e-16,-3.4564066613711514e-15
-8,5.2119821660000003,0,0,5.2119821660000003,1(Unknown),1(Unknown),14.252286687805961,-3.8339973050503523e-15,-3.4119555289798704e-11,-1.5103625747168055e-15,7.5758723189101502,3.4854520955003205e-16,-3.4122343651475104e-11,-6.7167566423704094e-16,7.5758723189101458,7.5758723189101485,2.2204460492503131e-15,-1.6156522734350444e-16,5.101104368935365e-16
-9,5.2119821660000003,0,-5.2119821660000003,0,1(Unknown),1(Unknown),14.252286687805949,1.1618173651667736e-15,-3.4118277290697021e-11,-1.6846351794918217e-15,7.5758723189101449,0,-3.4115372747284101e-11,3.5144975296294896e-15,7.575872318910152,7.5758723189101485,-3.5527136788005009e-15,1.7572487648147448e-15,-1.7572487648147448e-15
-10,5.2119821660000003,-5.2119821660000003,0,0,1(Unknown),1(Unknown),14.252286687805947,-1.452271706458467e-16,-3.4116883109858818e-11,-1.713680613620991e-15,7.5758723189101485,-1.6265443112334828e-15,-3.4116302201176237e-11,3.6016338320169984e-15,7.5758723189101529,7.5758723189101502,-2.2204460492503131e-15,9.8754476039175779e-16,-2.6140890716252404e-15
-11,5.2119821660000003,5.2119821660000003,0,0,1(Unknown),1(Unknown),14.252286687805949,-2.0331803890418536e-16,-3.4119787653271738e-11,-1.9460440866543455e-15,7.5758723189101449,-5.8090868258338679e-16,-3.4116069837703203e-11,3.2530886224669657e-15,7.5758723189101511,7.5758723189101485,-3.1086244689504383e-15,1.3360899699417895e-15,-1.9169986525251761e-15
-12,5.2119821660000003,0,5.2119821660000003,0,1(Unknown),1(Unknown),14.252286687805949,9.0040845800424961e-16,-3.411943910806219e-11,-1.7717714818793297e-15,7.5758723189101449,-2.3236347303335468e-16,-3.4114675656865006e-11,2.5269527692377324e-15,7.5758723189101529,7.5758723189101485,-3.9968028886505635e-15,1.1472946481021889e-15,-1.3796581211355435e-15
-13,5.2119821660000003,0,0,-5.2119821660000003,1(Unknown),1(Unknown),14.252286687805961,-3.8339973050503523e-15,-3.4119555289798704e-11,-1.5103625747168055e-15,7.5758723189101502,3.4854520955003205e-16,-3.4122343651475104e-11,-6.7167566423704094e-16,7.5758723189101458,7.5758723189101485,2.2204460492503131e-15,-1.6156522734350444e-16,5.101104368935365e-16
+0,2.388551917724,1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),-37.102292940080588,-7.4356311370673499e-15,2.7189686488135754e-10,3.717815568533675e-15,16.188964801782681,-1.8589077842668375e-15,2.7195820883823837e-10,5.4605416162838355e-15,16.188964801782745,16.188964801782713,-3.1974423109204508e-14,1.8008169160084992e-15,-3.6597247002753363e-15
+1,2.388551917724,1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),-37.102292940080552,-1.2779991016834508e-14,2.7190058269692608e-10,2.5559982033669018e-15,16.188964801782685,-1.3941808382001282e-15,2.7194519648374848e-10,3.8920881733086909e-15,16.188964801782742,16.188964801782713,-2.8421709430404007e-14,1.2489536675542814e-15,-2.6431345057544098e-15
+2,2.388551917724,-1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),-37.102292940080567,5.5767233528005128e-15,2.7188199361908343e-10,-9.2945389213341886e-15,16.188964801782678,-3.2530886224669657e-15,2.719656444693754e-10,3.4273612272419821e-15,16.188964801782717,16.188964801782696,-1.9539925233402755e-14,8.7136302387508186e-17,-3.3402249248544737e-15
+3,2.388551917724,-1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),-37.102292940080559,-4.4149059876337389e-15,2.7191452450530809e-10,3.717815568533675e-15,16.188964801782664,-4.6472694606670943e-15,2.7196006774602264e-10,5.1119964067338036e-15,16.188964801782731,16.188964801782696,-3.3750779948604759e-14,2.3236347303335464e-16,-4.8796329337004489e-15
+4,2.388551917724,-1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),-37.102292940080588,-7.4356311370673499e-15,2.7189686488135754e-10,3.717815568533675e-15,16.188964801782681,-1.8589077842668375e-15,2.7195820883823837e-10,5.4605416162838355e-15,16.188964801782745,16.188964801782713,-3.1974423109204508e-14,1.8008169160084992e-15,-3.6597247002753363e-15
+5,2.388551917724,-1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),-37.102292940080552,-1.2779991016834508e-14,2.7190058269692608e-10,2.5559982033669018e-15,16.188964801782685,-1.3941808382001282e-15,2.7194519648374848e-10,3.8920881733086909e-15,16.188964801782742,16.188964801782713,-2.8421709430404007e-14,1.2489536675542814e-15,-2.6431345057544098e-15
+6,2.388551917724,1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),-37.102292940080567,4.6472694606670937e-16,2.7185875727178007e-10,-8.36508502920077e-15,16.188964801782664,0,2.7196192665380686e-10,5.5767233528005128e-15,16.188964801782717,16.188964801782689,-2.6645352591003757e-14,2.7883616764002564e-15,-2.7883616764002564e-15
+7,2.388551917724,1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),-37.102292940080545,-5.5767233528005128e-15,2.7190894778195528e-10,8.1327215561674154e-15,16.188964801782664,-2.7883616764002564e-15,2.7196750337715967e-10,4.1244516463420464e-15,16.188964801782745,16.188964801782703,-4.0856207306205761e-14,6.6804498497089497e-16,-3.4564066613711514e-15
+8,2.7580621853429999,0,0,2.7580621853432228,1(Unknown),1(Unknown),14.252286687805961,-3.8339973050503523e-15,-3.4119555289798704e-11,-1.5103625747168055e-15,7.5758723189101502,3.4854520955003205e-16,-3.4122343651475104e-11,-6.7167566423704094e-16,7.5758723189101458,7.5758723189101485,2.2204460492503131e-15,-1.6156522734350444e-16,5.101104368935365e-16
+9,2.7580621853429999,0,-2.7580621853432228,0,1(Unknown),1(Unknown),14.252286687805949,1.1618173651667736e-15,-3.4118277290697021e-11,-1.6846351794918217e-15,7.5758723189101449,0,-3.4115372747284101e-11,3.5144975296294896e-15,7.575872318910152,7.5758723189101485,-3.5527136788005009e-15,1.7572487648147448e-15,-1.7572487648147448e-15
+10,2.7580621853429999,-2.7580621853432228,0,0,1(Unknown),1(Unknown),14.252286687805947,-1.452271706458467e-16,-3.4116883109858818e-11,-1.713680613620991e-15,7.5758723189101485,-1.6265443112334828e-15,-3.4116302201176237e-11,3.6016338320169984e-15,7.5758723189101529,7.5758723189101502,-2.2204460492503131e-15,9.8754476039175779e-16,-2.6140890716252404e-15
+11,2.7580621853429999,2.7580621853432228,0,0,1(Unknown),1(Unknown),14.252286687805949,-2.0331803890418536e-16,-3.4119787653271738e-11,-1.9460440866543455e-15,7.5758723189101449,-5.8090868258338679e-16,-3.4116069837703203e-11,3.2530886224669657e-15,7.5758723189101511,7.5758723189101485,-3.1086244689504383e-15,1.3360899699417895e-15,-1.9169986525251761e-15
+12,2.7580621853429999,0,2.7580621853432228,0,1(Unknown),1(Unknown),14.252286687805949,9.0040845800424961e-16,-3.411943910806219e-11,-1.7717714818793297e-15,7.5758723189101449,-2.3236347303335468e-16,-3.4114675656865006e-11,2.5269527692377324e-15,7.5758723189101529,7.5758723189101485,-3.9968028886505635e-15,1.1472946481021889e-15,-1.3796581211355435e-15
+13,2.7580621853429999,0,0,-2.7580621853432228,1(Unknown),1(Unknown),14.252286687805961,-3.8339973050503523e-15,-3.4119555289798704e-11,-1.5103625747168055e-15,7.5758723189101502,3.4854520955003205e-16,-3.4122343651475104e-11,-6.7167566423704094e-16,7.5758723189101458,7.5758723189101485,2.2204460492503131e-15,-1.6156522734350444e-16,5.101104368935365e-16
diff --git a/tests/tools/test_jij/test_jij_tensor_y.csv b/tests/tools/test_jij/test_jij_tensor_y.csv
index 3103225fd..d92eb1c14 100644
--- a/tests/tools/test_jij/test_jij_tensor_y.csv
+++ b/tests/tools/test_jij/test_jij_tensor_y.csv
@@ -1,15 +1,15 @@
 ,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_xx,J_xy,J_xz,J_yx,J_yy,J_yz,J_zx,J_zy,J_zz,J_ij,A_ij,S_ij,D_ij
-0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188964802352359,2.7198051573164957e-10,-4.182542514600385e-15,2.7199306335919333e-10,-37.102292939728208,2.7202512951847196e-10,6.970904191000641e-16,2.7177045915202739e-10,16.18896480235238,16.18896480235237,-1.0658141036401503e-14,-1.7427260477501606e-15,-2.4398164668502245e-15
-1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7200351971547981e-10,1.3941808382001282e-15,2.719863248184754e-10,-37.102292939728208,2.7200654044062931e-10,1.9750895207835148e-15,2.7174071662747911e-10,16.188964802352366,16.188964802352366,0,1.6846351794918215e-15,-2.9045434129169329e-16
-2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7198469827416414e-10,-6.5061772449339314e-15,2.720009637172765e-10,-37.102292939728194,2.7201304661787423e-10,-5.4605416162838355e-15,2.7173699881191062e-10,16.188964802352356,16.188964802352359,5.3290705182007514e-15,-5.9833594306088834e-15,-5.2281781432504793e-16
-3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7198446591069113e-10,4.6472694606670937e-16,2.7199190154182816e-10,-37.102292939728187,2.7200746989452142e-10,4.8215420654421103e-15,2.717128330107151e-10,16.188964802352373,16.18896480235237,-3.5527136788005009e-15,2.6431345057544098e-15,-2.1784075596877005e-15
-4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188964802352359,2.7198051573164957e-10,-4.182542514600385e-15,2.7199306335919333e-10,-37.102292939728208,2.7202512951847196e-10,6.970904191000641e-16,2.7177045915202739e-10,16.18896480235238,16.18896480235237,-1.0658141036401503e-14,-1.7427260477501606e-15,-2.4398164668502245e-15
-5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7200351971547981e-10,1.3941808382001282e-15,2.719863248184754e-10,-37.102292939728208,2.7200654044062931e-10,1.9750895207835148e-15,2.7174071662747911e-10,16.188964802352366,16.188964802352366,0,1.6846351794918215e-15,-2.9045434129169329e-16
-6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7199445754003157e-10,-9.9916293404342509e-15,2.7198190991248771e-10,-37.102292939728208,2.7199166917835514e-10,-1.1618173651667734e-16,2.7173142208855781e-10,16.188964802352356,16.188964802352359,5.3290705182007514e-15,-5.0539055384754641e-15,-4.9377238019587868e-15
-7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1(Unknown),1(Unknown),16.188964802352366,2.7199515463045062e-10,-4.182542514600385e-15,2.7199166917835514e-10,-37.102292939728173,2.7201304661787423e-10,-5.8090868258338671e-17,2.7173328099634203e-10,16.188964802352359,16.188964802352363,3.5527136788005009e-15,-2.1203166914293618e-15,-2.0622258231710232e-15
-8,5.2119821660000003,0,0,5.2119821660000003,1(Unknown),1(Unknown),7.57587231885954,-3.4019406632921326e-11,8.1327215561674142e-16,-3.4018012452083129e-11,14.252286687739629,-3.4124783467941956e-11,-6.7530634350318711e-16,-3.4123273105367239e-11,7.5758723188595312,7.5758723188595356,4.4408920985006262e-15,6.8982906056777157e-17,7.4428924955996426e-16
-9,5.2119821660000003,0,-5.2119821660000003,0,1(Unknown),1(Unknown),7.5758723188595098,-3.4023937720645476e-11,-2.9045434129169337e-15,-3.4021614085915144e-11,14.252286687739629,-3.4122576014948137e-11,1.5684534429751442e-15,-3.4124434922732408e-11,7.57587231885954,7.5758723188595249,-1.5099033134902129e-14,-6.6804498497089477e-16,-2.2364984279460392e-15
-10,5.2119821660000003,-5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758723188595143,-3.402448958389393e-11,5.8090868258338679e-16,-3.4021120313534949e-11,14.252286687739627,-3.4122692196684658e-11,3.7759064367920138e-16,-3.4125364376624537e-11,7.57587231885954,7.5758723188595276,-1.2878587085651816e-14,4.7924966313129413e-16,1.016590194520927e-16
-11,5.2119821660000003,5.2119821660000003,0,0,1(Unknown),1(Unknown),7.5758723188595178,-3.4023821538908962e-11,-2.6721799398835791e-15,-3.4020800813759529e-11,14.252286687739632,-3.4123273105367239e-11,6.3899955084172544e-16,-3.4126061467043639e-11,7.5758723188595418,7.5758723188595294,-1.1990408665951691e-14,-1.0165901945209269e-15,-1.6555897453626522e-15
-12,5.2119821660000003,0,5.2119821660000003,0,1(Unknown),1(Unknown),7.5758723188595098,-3.4022979221319214e-11,-3.2530886224669657e-15,-3.4021004131798429e-11,14.252286687739632,-3.4123040741894205e-11,6.0995411671255612e-16,-3.4124667286205436e-11,7.5758723188595374,7.5758723188595241,-1.3766765505351941e-14,-1.3215672528772049e-15,-1.9315213695897608e-15
-13,5.2119821660000003,0,0,-5.2119821660000003,1(Unknown),1(Unknown),7.57587231885954,-3.4019406632921326e-11,8.1327215561674142e-16,-3.4018012452083129e-11,14.252286687739629,-3.4124783467941956e-11,-6.7530634350318711e-16,-3.4123273105367239e-11,7.5758723188595312,7.5758723188595356,4.4408920985006262e-15,6.8982906056777157e-17,7.4428924955996426e-16
+0,2.388551917724,1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188964802352359,2.7198051573164957e-10,-4.182542514600385e-15,2.7199306335919333e-10,-37.102292939728208,2.7202512951847196e-10,6.970904191000641e-16,2.7177045915202739e-10,16.18896480235238,16.18896480235237,-1.0658141036401503e-14,-1.7427260477501606e-15,-2.4398164668502245e-15
+1,2.388551917724,1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188964802352366,2.7200351971547981e-10,1.3941808382001282e-15,2.719863248184754e-10,-37.102292939728208,2.7200654044062931e-10,1.9750895207835148e-15,2.7174071662747911e-10,16.188964802352366,16.188964802352366,0,1.6846351794918215e-15,-2.9045434129169329e-16
+2,2.388551917724,-1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188964802352366,2.7198469827416414e-10,-6.5061772449339314e-15,2.720009637172765e-10,-37.102292939728194,2.7201304661787423e-10,-5.4605416162838355e-15,2.7173699881191062e-10,16.188964802352356,16.188964802352359,5.3290705182007514e-15,-5.9833594306088834e-15,-5.2281781432504793e-16
+3,2.388551917724,-1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188964802352366,2.7198446591069113e-10,4.6472694606670937e-16,2.7199190154182816e-10,-37.102292939728187,2.7200746989452142e-10,4.8215420654421103e-15,2.717128330107151e-10,16.188964802352373,16.18896480235237,-3.5527136788005009e-15,2.6431345057544098e-15,-2.1784075596877005e-15
+4,2.388551917724,-1.3790310926716114,-1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188964802352359,2.7198051573164957e-10,-4.182542514600385e-15,2.7199306335919333e-10,-37.102292939728208,2.7202512951847196e-10,6.970904191000641e-16,2.7177045915202739e-10,16.18896480235238,16.18896480235237,-1.0658141036401503e-14,-1.7427260477501606e-15,-2.4398164668502245e-15
+5,2.388551917724,-1.3790310926716114,1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188964802352366,2.7200351971547981e-10,1.3941808382001282e-15,2.719863248184754e-10,-37.102292939728208,2.7200654044062931e-10,1.9750895207835148e-15,2.7174071662747911e-10,16.188964802352366,16.188964802352366,0,1.6846351794918215e-15,-2.9045434129169329e-16
+6,2.388551917724,1.3790310926716114,-1.3790310926716114,1.3790310926716114,1(Unknown),1(Unknown),16.188964802352366,2.7199445754003157e-10,-9.9916293404342509e-15,2.7198190991248771e-10,-37.102292939728208,2.7199166917835514e-10,-1.1618173651667734e-16,2.7173142208855781e-10,16.188964802352356,16.188964802352359,5.3290705182007514e-15,-5.0539055384754641e-15,-4.9377238019587868e-15
+7,2.388551917724,1.3790310926716114,1.3790310926716114,-1.3790310926716114,1(Unknown),1(Unknown),16.188964802352366,2.7199515463045062e-10,-4.182542514600385e-15,2.7199166917835514e-10,-37.102292939728173,2.7201304661787423e-10,-5.8090868258338671e-17,2.7173328099634203e-10,16.188964802352359,16.188964802352363,3.5527136788005009e-15,-2.1203166914293618e-15,-2.0622258231710232e-15
+8,2.7580621853429999,0,0,2.7580621853432228,1(Unknown),1(Unknown),7.57587231885954,-3.4019406632921326e-11,8.1327215561674142e-16,-3.4018012452083129e-11,14.252286687739629,-3.4124783467941956e-11,-6.7530634350318711e-16,-3.4123273105367239e-11,7.5758723188595312,7.5758723188595356,4.4408920985006262e-15,6.8982906056777157e-17,7.4428924955996426e-16
+9,2.7580621853429999,0,-2.7580621853432228,0,1(Unknown),1(Unknown),7.5758723188595098,-3.4023937720645476e-11,-2.9045434129169337e-15,-3.4021614085915144e-11,14.252286687739629,-3.4122576014948137e-11,1.5684534429751442e-15,-3.4124434922732408e-11,7.57587231885954,7.5758723188595249,-1.5099033134902129e-14,-6.6804498497089477e-16,-2.2364984279460392e-15
+10,2.7580621853429999,-2.7580621853432228,0,0,1(Unknown),1(Unknown),7.5758723188595143,-3.402448958389393e-11,5.8090868258338679e-16,-3.4021120313534949e-11,14.252286687739627,-3.4122692196684658e-11,3.7759064367920138e-16,-3.4125364376624537e-11,7.57587231885954,7.5758723188595276,-1.2878587085651816e-14,4.7924966313129413e-16,1.016590194520927e-16
+11,2.7580621853429999,2.7580621853432228,0,0,1(Unknown),1(Unknown),7.5758723188595178,-3.4023821538908962e-11,-2.6721799398835791e-15,-3.4020800813759529e-11,14.252286687739632,-3.4123273105367239e-11,6.3899955084172544e-16,-3.4126061467043639e-11,7.5758723188595418,7.5758723188595294,-1.1990408665951691e-14,-1.0165901945209269e-15,-1.6555897453626522e-15
+12,2.7580621853429999,0,2.7580621853432228,0,1(Unknown),1(Unknown),7.5758723188595098,-3.4022979221319214e-11,-3.2530886224669657e-15,-3.4021004131798429e-11,14.252286687739632,-3.4123040741894205e-11,6.0995411671255612e-16,-3.4124667286205436e-11,7.5758723188595374,7.5758723188595241,-1.3766765505351941e-14,-1.3215672528772049e-15,-1.9315213695897608e-15
+13,2.7580621853429999,0,0,-2.7580621853432228,1(Unknown),1(Unknown),7.57587231885954,-3.4019406632921326e-11,8.1327215561674142e-16,-3.4018012452083129e-11,14.252286687739629,-3.4124783467941956e-11,-6.7530634350318711e-16,-3.4123273105367239e-11,7.5758723188595312,7.5758723188595356,4.4408920985006262e-15,6.8982906056777157e-17,7.4428924955996426e-16

From d4afa0a579dc5e04bfdd11260bbbfd492300ca95 Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Thu, 7 Jul 2022 10:33:39 +0200
Subject: [PATCH 08/15] Simplify `inpxml_todict` function used in the
 `inpxml_parser`

Reduced nesting and simplified handling of text on tags and
omitted tags
---
 .../io/parsers/fleur/fleur_inpxml_parser.py   |  154 +-
 tests/parsers/test_fleur_inpxml_parser.py     |   20 +-
 .../test_inpxml_kpoint_labels.yml             | 1739 +++++++++++++++++
 .../test_inpxml_max6_0_compatibility.yml      |    2 +-
 .../test_inpxml_newer_version.yml             |    4 +-
 .../test_inpxml_todict_Fe_film_SSFT_LO_.yml   |    4 +-
 .../test_inpxml_todict_warnings.yml           |    4 +-
 7 files changed, 1833 insertions(+), 94 deletions(-)
 create mode 100644 tests/parsers/test_fleur_inpxml_parser/test_inpxml_kpoint_labels.yml

diff --git a/masci_tools/io/parsers/fleur/fleur_inpxml_parser.py b/masci_tools/io/parsers/fleur/fleur_inpxml_parser.py
index 58e16ace9..f06f189a3 100644
--- a/masci_tools/io/parsers/fleur/fleur_inpxml_parser.py
+++ b/masci_tools/io/parsers/fleur/fleur_inpxml_parser.py
@@ -128,104 +128,92 @@ def inpxml_todict(parent: etree._Element,
 
     :return: a python dictionary
     """
+    #These keys have to never appear as an attribute/tag name
+    #The underscores should guarantee that
+    _TEXT_PLACEHOLDER = '__text__'
+    _OMIT_PLACEHOLDER = '__omit__'
 
     #Check if this is the first call to this routine
     if base_xpath is None:
         base_xpath = f'/{parent.tag}'
 
-    return_dict: dict[str, Any] = {}
-    if list(parent.items()):
-        return_dict = {str(key): val for key, val in parent.items()}
-        # Now we have to convert lazy fortran style into pretty things for the Database
-        for key in return_dict:
-            if key in schema_dict['attrib_types']:
-                return_dict[key], suc = convert_from_xml(return_dict[key],
+    content: dict[str, Any] = {}
+    # Now we have to convert lazy fortran style into pretty things for the Database
+    for key, value in parent.items():
+        attrib_name, value = str(key), str(value)
+        if attrib_name in schema_dict['attrib_types']:
+            content[attrib_name], suc = convert_from_xml(value,
                                                          schema_dict,
-                                                         key,
+                                                         attrib_name,
                                                          text=False,
                                                          constants=constants,
                                                          logger=logger)
-                if not suc and logger is not None:
-                    logger.warning("Failed to convert attribute '%s' Got: '%s'", key, return_dict[key])
-
-    if parent.text:
-        # has text, but we don't want all the '\n' s and empty strings in the database
-        if parent.text.strip() != '':  # might not be the best solutions
-            if parent.tag not in schema_dict['text_tags']:
-                if logger is not None:
-                    logger.error('Something is wrong in the schema_dict: %s is not in text_tags, but it has text',
-                                 parent.tag)
-                raise ValueError(
-                    f'Something is wrong in the schema_dict: {parent.tag} is not in text_tags, but it has text')
-
-            converted_text, suc = convert_from_xml(str(parent.text),
-                                                   schema_dict,
-                                                   parent.tag,
-                                                   text=True,
-                                                   constants=constants,
-                                                   logger=logger)
-
             if not suc and logger is not None:
-                logger.warning("Failed to text of '%s' Got: '%s'", parent.tag, parent.text)
+                logger.warning("Failed to convert attribute '%s' Got: '%s'", attrib_name, value)
+
+    # has text, but we don't want all the '\n' s and empty strings in the database
+    if parent.text and parent.text.strip() != '':
+
+        if parent.tag not in schema_dict['text_tags']:
+            if logger is not None:
+                logger.error('Something is wrong in the schema_dict: %s is not in text_tags, but it has text',
+                             parent.tag)
+            raise ValueError(
+                f'Something is wrong in the schema_dict: {parent.tag} is not in text_tags, but it has text')
 
-            if not return_dict:
-                return_dict = converted_text  #type:ignore
-            else:
-                return_dict['text_value'] = converted_text
-                if 'label' in return_dict:
-                    return_dict['text_label'] = return_dict['label']
-                    return_dict.pop('label')
+        converted_text, suc = convert_from_xml(str(parent.text),
+                                               schema_dict,
+                                               parent.tag,
+                                               text=True,
+                                               constants=constants,
+                                               logger=logger)
+
+        if not suc and logger is not None:
+            logger.warning("Failed to text of '%s' Got: '%s'", parent.tag, parent.text)
+
+        content[_TEXT_PLACEHOLDER] = converted_text
 
     tag_info = schema_dict['tag_info'].get(base_xpath, EMPTY_TAG_INFO)
     for element in parent:
 
-        new_base_xpath = f'{base_xpath}/{element.tag}'
-        omitt_contained_tags = element.tag in schema_dict['omitt_contained_tags']
-        new_return_dict = inpxml_todict(element,
-                                        schema_dict,
-                                        constants,
-                                        base_xpath=new_base_xpath,
-                                        omitted_tags=omitt_contained_tags,
-                                        logger=logger)
-
-        if element.tag in tag_info['several']:
-            # make a list, otherwise the tag will be overwritten in the dict
-            if element.tag not in return_dict:  # is this the first occurrence?
-                if omitted_tags:
-                    if len(return_dict) == 0:
-                        return_dict = []  #type:ignore
-                else:
-                    return_dict[element.tag] = []
-            if omitted_tags:
-                return_dict.append(new_return_dict)  #type:ignore
-            elif 'text_value' in new_return_dict:
-                for key, value in new_return_dict.items():
-                    if key == 'text_value':
-                        return_dict[element.tag].append(value)
-                    elif key == 'text_label':
-                        if 'labels' not in return_dict:
-                            return_dict['labels'] = {}
-                        return_dict['labels'][value] = new_return_dict['text_value']
-                    else:
-                        if key not in return_dict:
-                            return_dict[key] = []
-                        elif not isinstance(return_dict[key], list):  #Key seems to be defined already
-                            if logger is not None:
-                                logger.error('%s cannot be extracted to the next level', key)
-                            raise ValueError(f'{key} cannot be extracted to the next level')
-                        return_dict[key].append(value)
-                for key in new_return_dict.keys():
-                    if key in ['text_value', 'text_label']:
-                        continue
-                    if len(return_dict[key]) != len(return_dict[element.tag]):
+        child_content = inpxml_todict(element,
+                                      schema_dict,
+                                      constants,
+                                      base_xpath=f'{base_xpath}/{element.tag}',
+                                      omitted_tags=element.tag in schema_dict['omitt_contained_tags'],
+                                      logger=logger)
+
+        if _OMIT_PLACEHOLDER in child_content:
+            #We knoe that there is only one key here
+            child_content = child_content.pop(_OMIT_PLACEHOLDER)
+
+        tag_name = element.tag
+        if omitted_tags:
+            tag_name = _OMIT_PLACEHOLDER
+
+        if element.tag in tag_info['several']\
+           and _TEXT_PLACEHOLDER in child_content:
+            #The text is stored under the name of the tag
+            text_value = child_content.pop(_TEXT_PLACEHOLDER)
+            content.setdefault(tag_name, []).append(text_value)
+            child_tag_info = schema_dict['tag_info'].get(f'{base_xpath}/{element.tag}', EMPTY_TAG_INFO)
+            for key, value in child_content.items():
+                if key not in child_tag_info['optional_attribs']:
+                    #All required attributes are stored as lists
+                    if key in content and \
+                       not isinstance(content[key], list):  #Key seems to be defined already
                         if logger is not None:
-                            logger.error(
-                                'Extracted optional argument %s at the moment only label is supported correctly', key)
-                        raise ValueError(
-                            f'Extracted optional argument {key} at the moment only label is supported correctly')
-            else:
-                return_dict[element.tag].append(new_return_dict)
+                            logger.error('%s cannot be extracted to the next level', key)
+                        raise ValueError(f'{key} cannot be extracted to the next level')
+                    content.setdefault(key, []).append(value)
+                else:
+                    #All optional attributes are stored as dicts pointing to the text
+                    content.setdefault(key, {})[value] = text_value
+        elif element.tag in tag_info['several']:
+            content.setdefault(tag_name, []).append(child_content)
+        elif _TEXT_PLACEHOLDER in child_content:
+            content[tag_name] = child_content.pop(_TEXT_PLACEHOLDER)
         else:
-            return_dict[element.tag] = new_return_dict
+            content[tag_name] = child_content
 
-    return return_dict
+    return content
diff --git a/tests/parsers/test_fleur_inpxml_parser.py b/tests/parsers/test_fleur_inpxml_parser.py
index e53a3c2ba..672dd2e75 100644
--- a/tests/parsers/test_fleur_inpxml_parser.py
+++ b/tests/parsers/test_fleur_inpxml_parser.py
@@ -74,7 +74,7 @@ def test_inpxml_valid_inpxml(inpxmlfilepath):
 
     assert inp_dict is not None
     assert isinstance(inp_dict, dict)
-    assert inp_dict != {}
+    assert inp_dict
 
     #Parse before
     parser = etree.XMLParser(attribute_defaults=True, encoding='utf-8')
@@ -83,7 +83,7 @@ def test_inpxml_valid_inpxml(inpxmlfilepath):
 
     assert inp_dict is not None
     assert isinstance(inp_dict, dict)
-    assert inp_dict != {}
+    assert inp_dict
 
     #Pass file handle
     with open(inpxmlfilepath, encoding='utf-8') as inpfile:
@@ -91,7 +91,7 @@ def test_inpxml_valid_inpxml(inpxmlfilepath):
 
     assert inp_dict is not None
     assert isinstance(inp_dict, dict)
-    assert inp_dict != {}
+    assert inp_dict
 
     #Pass file content
     with open(inpxmlfilepath, 'rb') as inpfile:
@@ -101,7 +101,7 @@ def test_inpxml_valid_inpxml(inpxmlfilepath):
 
     assert inp_dict is not None
     assert isinstance(inp_dict, dict)
-    assert inp_dict != {}
+    assert inp_dict
 
 
 @pytest.mark.parametrize('inpxmlfilepath', inpxmlfilelist2)
@@ -160,3 +160,15 @@ def test_inpxml_newer_version(data_regression, clean_parser_log, test_file):
     #The parser shoul not raise and just log all the failed conversions
     inp_dict = inpxml_parser(INPXML_FILEPATH, parser_info_out=warnings)
     data_regression.check({'input_dict': inp_dict, 'warnings': clean_parser_log(warnings)})
+
+
+def test_inpxml_kpoint_labels(data_regression, clean_parser_log, test_file):
+    """
+    test if valid inp.xml files with text and attributes on the text nodes are parsed correctly
+    """
+
+    INPXML_FILEPATH = test_file('fleur/Max-R6/inp_film.xml')
+    warnings = {}
+    #The parser shoul not raise and just log all the failed conversions
+    inp_dict = inpxml_parser(INPXML_FILEPATH, parser_info_out=warnings)
+    data_regression.check({'input_dict': inp_dict, 'warnings': clean_parser_log(warnings)})
diff --git a/tests/parsers/test_fleur_inpxml_parser/test_inpxml_kpoint_labels.yml b/tests/parsers/test_fleur_inpxml_parser/test_inpxml_kpoint_labels.yml
new file mode 100644
index 000000000..1efb52035
--- /dev/null
+++ b/tests/parsers/test_fleur_inpxml_parser/test_inpxml_kpoint_labels.yml
@@ -0,0 +1,1739 @@
+input_dict:
+  atomGroups:
+  - filmPos:
+    - - 0.0
+      - 0.0
+      - -1.9928500005
+    force:
+      calculate: true
+      relaxXYZ: TTT
+    label:
+      '                 123':
+      - 0.0
+      - 0.0
+      - -1.9928500005
+    nocoParams:
+      alpha: 0.0
+      beta: 1.57079
+    species: Fe-1
+  - filmPos:
+    - - 0.5
+      - 0.5
+      - 0.0
+    force:
+      calculate: true
+      relaxXYZ: TTT
+    label:
+      '                   2':
+      - 0.5
+      - 0.5
+      - 0.0
+    nocoParams:
+      alpha: 0.0
+      beta: 1.57079
+    species: Pt-1
+  - filmPos:
+    - - 0.0
+      - 0.0
+      - 2.6505900006
+    force:
+      calculate: true
+      relaxXYZ: TTT
+    label:
+      '                   3':
+      - 0.0
+      - 0.0
+      - 2.6505900006
+    nocoParams:
+      alpha: 0.0
+      beta: 1.57079
+    species: Pt-1
+  atomSpecies:
+  - atomicCutoffs:
+      lmax: 6
+      lnonsphr: 4
+    atomicNumber: 26
+    electronConfig:
+      coreConfig:
+      - (1s1/2)
+      - (2s1/2)
+      - (2p1/2)
+      - (2p3/2)
+      flipSpins: false
+      stateOccupation:
+      - spinDown: 1.2
+        spinUp: 1.2
+        state: (3d3/2)
+      - spinDown: 0.7
+        spinUp: 2.9
+        state: (3d5/2)
+      valenceConfig:
+      - (3s1/2)
+      - (3p1/2)
+      - (3p3/2)
+      - (4s1/2)
+      - (3d3/2)
+      - (3d5/2)
+    element: Fe
+    energyParameters:
+      d: 3
+      f: 4
+      p: 4
+      s: 4
+    lo:
+    - eDeriv: 0
+      l: 0
+      n: 3
+      type: SCLO
+    - eDeriv: 0
+      l: 1
+      n: 3
+      type: SCLO
+    modInitDen:
+      flipSpinPhi: 0.0
+      flipSpinScale: false
+      flipSpinTheta: 0.0
+    mtSphere:
+      gridPoints: 731
+      logIncrement: 0.017
+      radius: 2.21
+    name: Fe-1
+    prodBasis:
+      lcutm: 4
+      lcutwf: 6
+      select: 4 0 4 2
+  - atomicCutoffs:
+      lmax: 6
+      lnonsphr: 4
+    atomicNumber: 78
+    electronConfig:
+      coreConfig:
+      - (1s1/2)
+      - (2s1/2)
+      - (2p1/2)
+      - (2p3/2)
+      - (3s1/2)
+      - (3p1/2)
+      - (3p3/2)
+      - (4s1/2)
+      - (3d3/2)
+      - (3d5/2)
+      - (4p1/2)
+      - (4p3/2)
+      - (5s1/2)
+      - (4d3/2)
+      - (4d5/2)
+      - (4f5/2)
+      - (4f7/2)
+      flipSpins: false
+      stateOccupation:
+      - spinDown: 0.5
+        spinUp: 0.5
+        state: (6s1/2)
+      - spinDown: 1.8
+        spinUp: 1.8
+        state: (5d3/2)
+      - spinDown: 2.7
+        spinUp: 2.7
+        state: (5d5/2)
+      valenceConfig:
+      - (5p1/2)
+      - (5p3/2)
+      - (6s1/2)
+      - (5d3/2)
+      - (5d5/2)
+    element: Pt
+    energyParameters:
+      d: 5
+      f: 5
+      p: 6
+      s: 6
+    lo:
+    - eDeriv: 0
+      l: 1
+      n: 5
+      type: SCLO
+    modInitDen:
+      flipSpinPhi: 0.0
+      flipSpinScale: false
+      flipSpinTheta: 0.0
+    mtSphere:
+      gridPoints: 731
+      logIncrement: 0.018
+      radius: 2.21
+    name: Pt-1
+    prodBasis:
+      lcutm: 4
+      lcutwf: 6
+      select: 4 0 4 2
+  calculationSetup:
+    coreElectrons:
+      coretail_lmax: 0
+      ctail: false
+      frcor: false
+      kcrel: 0
+    cutoffs:
+      Gmax: 9.6
+      GmaxXC: 9.6
+      Kmax: 3.2
+      numbands: 0
+    expertModes:
+      secvar: false
+      spex: 0
+    geometryOptimization:
+      epsdisp: 1.0e-05
+      epsforce: 1.0e-05
+      forcealpha: 1.0
+      forcemix: BFGS
+      l_f: false
+    ldaHIA:
+      beta: 100.0
+      dftspinpol: false
+      itmaxHubbard1: 5
+      minmatDistance: 0.001
+      minoccDistance: 0.01
+    ldaU:
+      l_linMix: false
+      mixParam: 0.05
+      spinf: 1.0
+    magnetism:
+      jspins: 2
+      l_noco: true
+      l_ss: true
+      mtNocoParams:
+        l_constrained: false
+        l_mperp: false
+        l_mtNocoPot: false
+        l_relaxSQA: false
+        mag_mixing_scheme: 0
+        mix_RelaxWeightOffD: 1.0
+        mix_constr: 1.0
+      qss:
+      - 0.0
+      - 0.0
+      - 0.0
+      sourceFreeMag:
+        l_scaleMag: false
+        l_sourceFree: false
+        mag_scale: 1.0
+    prodBasis:
+      bands: 0
+      ewaldlambda: 3
+      fftcut: 1.0
+      gcutm: 2.7
+      lexp: 16
+      tolerance: 0.0001
+    scfLoop:
+      alpha: 0.05
+      imix: Anderson
+      itmax: 1
+      maxIterBroyd: 15
+      minDistance: 0.3
+      precondParam: 0.0
+      spinf: 2.0
+    soc:
+      l_soc: false
+      phi: 0.0
+      spav: true
+      theta: 0.0
+    xcFunctional:
+      name: pbe
+      relativisticCorrections: false
+  cell:
+    bzIntegration:
+      fermiSmearingEnergy: 0.001
+      kPointListSelection:
+        listName: default-1
+      kPointLists:
+      - count: 96
+        kPoint:
+        - - -0.4375
+          - -0.4583333333333333
+          - 0.0
+        - - -0.3125
+          - -0.4583333333333333
+          - 0.0
+        - - -0.1875
+          - -0.4583333333333333
+          - 0.0
+        - - -0.0625
+          - -0.4583333333333333
+          - 0.0
+        - - 0.0625
+          - -0.4583333333333333
+          - 0.0
+        - - 0.1875
+          - -0.4583333333333333
+          - 0.0
+        - - 0.3125
+          - -0.4583333333333333
+          - 0.0
+        - - 0.4375
+          - -0.4583333333333333
+          - 0.0
+        - - -0.4375
+          - -0.375
+          - 0.0
+        - - -0.3125
+          - -0.375
+          - 0.0
+        - - -0.1875
+          - -0.375
+          - 0.0
+        - - -0.0625
+          - -0.375
+          - 0.0
+        - - 0.0625
+          - -0.375
+          - 0.0
+        - - 0.1875
+          - -0.375
+          - 0.0
+        - - 0.3125
+          - -0.375
+          - 0.0
+        - - 0.4375
+          - -0.375
+          - 0.0
+        - - -0.4375
+          - -0.29166666666666663
+          - 0.0
+        - - -0.3125
+          - -0.29166666666666663
+          - 0.0
+        - - -0.1875
+          - -0.29166666666666663
+          - 0.0
+        - - -0.0625
+          - -0.29166666666666663
+          - 0.0
+        - - 0.0625
+          - -0.29166666666666663
+          - 0.0
+        - - 0.1875
+          - -0.29166666666666663
+          - 0.0
+        - - 0.3125
+          - -0.29166666666666663
+          - 0.0
+        - - 0.4375
+          - -0.29166666666666663
+          - 0.0
+        - - -0.4375
+          - -0.20833333333333331
+          - 0.0
+        - - -0.3125
+          - -0.20833333333333331
+          - 0.0
+        - - -0.1875
+          - -0.20833333333333331
+          - 0.0
+        - - -0.0625
+          - -0.20833333333333331
+          - 0.0
+        - - 0.0625
+          - -0.20833333333333331
+          - 0.0
+        - - 0.1875
+          - -0.20833333333333331
+          - 0.0
+        - - 0.3125
+          - -0.20833333333333331
+          - 0.0
+        - - 0.4375
+          - -0.20833333333333331
+          - 0.0
+        - - -0.4375
+          - -0.125
+          - 0.0
+        - - -0.3125
+          - -0.125
+          - 0.0
+        - - -0.1875
+          - -0.125
+          - 0.0
+        - - -0.0625
+          - -0.125
+          - 0.0
+        - - 0.0625
+          - -0.125
+          - 0.0
+        - - 0.1875
+          - -0.125
+          - 0.0
+        - - 0.3125
+          - -0.125
+          - 0.0
+        - - 0.4375
+          - -0.125
+          - 0.0
+        - - -0.4375
+          - -0.041666666666666664
+          - 0.0
+        - - -0.3125
+          - -0.041666666666666664
+          - 0.0
+        - - -0.1875
+          - -0.041666666666666664
+          - 0.0
+        - - -0.0625
+          - -0.041666666666666664
+          - 0.0
+        - - 0.0625
+          - -0.041666666666666664
+          - 0.0
+        - - 0.1875
+          - -0.041666666666666664
+          - 0.0
+        - - 0.3125
+          - -0.041666666666666664
+          - 0.0
+        - - 0.4375
+          - -0.041666666666666664
+          - 0.0
+        - - -0.4375
+          - 0.041666666666666664
+          - 0.0
+        - - -0.3125
+          - 0.041666666666666664
+          - 0.0
+        - - -0.1875
+          - 0.041666666666666664
+          - 0.0
+        - - -0.0625
+          - 0.041666666666666664
+          - 0.0
+        - - 0.0625
+          - 0.041666666666666664
+          - 0.0
+        - - 0.1875
+          - 0.041666666666666664
+          - 0.0
+        - - 0.3125
+          - 0.041666666666666664
+          - 0.0
+        - - 0.4375
+          - 0.041666666666666664
+          - 0.0
+        - - -0.4375
+          - 0.125
+          - 0.0
+        - - -0.3125
+          - 0.125
+          - 0.0
+        - - -0.1875
+          - 0.125
+          - 0.0
+        - - -0.0625
+          - 0.125
+          - 0.0
+        - - 0.0625
+          - 0.125
+          - 0.0
+        - - 0.1875
+          - 0.125
+          - 0.0
+        - - 0.3125
+          - 0.125
+          - 0.0
+        - - 0.4375
+          - 0.125
+          - 0.0
+        - - -0.4375
+          - 0.20833333333333331
+          - 0.0
+        - - -0.3125
+          - 0.20833333333333331
+          - 0.0
+        - - -0.1875
+          - 0.20833333333333331
+          - 0.0
+        - - -0.0625
+          - 0.20833333333333331
+          - 0.0
+        - - 0.0625
+          - 0.20833333333333331
+          - 0.0
+        - - 0.1875
+          - 0.20833333333333331
+          - 0.0
+        - - 0.3125
+          - 0.20833333333333331
+          - 0.0
+        - - 0.4375
+          - 0.20833333333333331
+          - 0.0
+        - - -0.4375
+          - 0.29166666666666663
+          - 0.0
+        - - -0.3125
+          - 0.29166666666666663
+          - 0.0
+        - - -0.1875
+          - 0.29166666666666663
+          - 0.0
+        - - -0.0625
+          - 0.29166666666666663
+          - 0.0
+        - - 0.0625
+          - 0.29166666666666663
+          - 0.0
+        - - 0.1875
+          - 0.29166666666666663
+          - 0.0
+        - - 0.3125
+          - 0.29166666666666663
+          - 0.0
+        - - 0.4375
+          - 0.29166666666666663
+          - 0.0
+        - - -0.4375
+          - 0.375
+          - 0.0
+        - - -0.3125
+          - 0.375
+          - 0.0
+        - - -0.1875
+          - 0.375
+          - 0.0
+        - - -0.0625
+          - 0.375
+          - 0.0
+        - - 0.0625
+          - 0.375
+          - 0.0
+        - - 0.1875
+          - 0.375
+          - 0.0
+        - - 0.3125
+          - 0.375
+          - 0.0
+        - - 0.4375
+          - 0.375
+          - 0.0
+        - - -0.4375
+          - 0.4583333333333333
+          - 0.0
+        - - -0.3125
+          - 0.4583333333333333
+          - 0.0
+        - - -0.1875
+          - 0.4583333333333333
+          - 0.0
+        - - -0.0625
+          - 0.4583333333333333
+          - 0.0
+        - - 0.0625
+          - 0.4583333333333333
+          - 0.0
+        - - 0.1875
+          - 0.4583333333333333
+          - 0.0
+        - - 0.3125
+          - 0.4583333333333333
+          - 0.0
+        - - 0.4375
+          - 0.4583333333333333
+          - 0.0
+        name: default-1
+        nx: 8
+        ny: 12
+        nz: 1
+        type: mesh
+        weight:
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+      - count: 240
+        kPoint:
+        - - 0.0
+          - 0.0
+          - 0.0
+        - - 0.0071428571428571
+          - 0.0
+          - 0.0
+        - - 0.0142857142857143
+          - 0.0
+          - 0.0
+        - - 0.0214285714285714
+          - 0.0
+          - 0.0
+        - - 0.0285714285714286
+          - 0.0
+          - 0.0
+        - - 0.0357142857142857
+          - 0.0
+          - 0.0
+        - - 0.0428571428571429
+          - 0.0
+          - 0.0
+        - - 0.05
+          - 0.0
+          - 0.0
+        - - 0.0571428571428571
+          - 0.0
+          - 0.0
+        - - 0.0642857142857143
+          - 0.0
+          - 0.0
+        - - 0.0714285714285714
+          - 0.0
+          - 0.0
+        - - 0.0785714285714286
+          - 0.0
+          - 0.0
+        - - 0.0857142857142857
+          - 0.0
+          - 0.0
+        - - 0.0928571428571429
+          - 0.0
+          - 0.0
+        - - 0.1
+          - 0.0
+          - 0.0
+        - - 0.1071428571428571
+          - 0.0
+          - 0.0
+        - - 0.1142857142857143
+          - 0.0
+          - 0.0
+        - - 0.1214285714285714
+          - 0.0
+          - 0.0
+        - - 0.1285714285714286
+          - 0.0
+          - 0.0
+        - - 0.1357142857142857
+          - 0.0
+          - 0.0
+        - - 0.1428571428571428
+          - 0.0
+          - 0.0
+        - - 0.15
+          - 0.0
+          - 0.0
+        - - 0.1571428571428571
+          - 0.0
+          - 0.0
+        - - 0.1642857142857143
+          - 0.0
+          - 0.0
+        - - 0.1714285714285714
+          - 0.0
+          - 0.0
+        - - 0.1785714285714286
+          - 0.0
+          - 0.0
+        - - 0.1857142857142857
+          - 0.0
+          - 0.0
+        - - 0.1928571428571428
+          - 0.0
+          - 0.0
+        - - 0.2
+          - 0.0
+          - 0.0
+        - - 0.2071428571428571
+          - 0.0
+          - 0.0
+        - - 0.2142857142857143
+          - 0.0
+          - 0.0
+        - - 0.2214285714285714
+          - 0.0
+          - 0.0
+        - - 0.2285714285714286
+          - 0.0
+          - 0.0
+        - - 0.2357142857142857
+          - 0.0
+          - 0.0
+        - - 0.2428571428571429
+          - 0.0
+          - 0.0
+        - - 0.25
+          - 0.0
+          - 0.0
+        - - 0.2571428571428571
+          - 0.0
+          - 0.0
+        - - 0.2642857142857143
+          - 0.0
+          - 0.0
+        - - 0.2714285714285714
+          - 0.0
+          - 0.0
+        - - 0.2785714285714286
+          - 0.0
+          - 0.0
+        - - 0.2857142857142857
+          - 0.0
+          - 0.0
+        - - 0.2928571428571429
+          - 0.0
+          - 0.0
+        - - 0.3
+          - 0.0
+          - 0.0
+        - - 0.3071428571428571
+          - 0.0
+          - 0.0
+        - - 0.3142857142857143
+          - 0.0
+          - 0.0
+        - - 0.3214285714285714
+          - 0.0
+          - 0.0
+        - - 0.3285714285714286
+          - 0.0
+          - 0.0
+        - - 0.3357142857142857
+          - 0.0
+          - 0.0
+        - - 0.3428571428571429
+          - 0.0
+          - 0.0
+        - - 0.35
+          - 0.0
+          - 0.0
+        - - 0.3571428571428572
+          - 0.0
+          - 0.0
+        - - 0.3642857142857143
+          - 0.0
+          - 0.0
+        - - 0.3714285714285714
+          - 0.0
+          - 0.0
+        - - 0.3785714285714286
+          - 0.0
+          - 0.0
+        - - 0.3857142857142857
+          - 0.0
+          - 0.0
+        - - 0.3928571428571428
+          - 0.0
+          - 0.0
+        - - 0.4
+          - 0.0
+          - 0.0
+        - - 0.4071428571428571
+          - 0.0
+          - 0.0
+        - - 0.4142857142857143
+          - 0.0
+          - 0.0
+        - - 0.4214285714285714
+          - 0.0
+          - 0.0
+        - - 0.4285714285714285
+          - 0.0
+          - 0.0
+        - - 0.4357142857142857
+          - 0.0
+          - 0.0
+        - - 0.4428571428571428
+          - 0.0
+          - 0.0
+        - - 0.45
+          - 0.0
+          - 0.0
+        - - 0.4571428571428571
+          - 0.0
+          - 0.0
+        - - 0.4642857142857142
+          - 0.0
+          - 0.0
+        - - 0.4714285714285714
+          - 0.0
+          - 0.0
+        - - 0.4785714285714285
+          - 0.0
+          - 0.0
+        - - 0.4857142857142857
+          - 0.0
+          - 0.0
+        - - 0.4928571428571428
+          - 0.0
+          - 0.0
+        - - 0.5
+          - 0.0
+          - 0.0
+        - - 0.5
+          - 0.0102040816326531
+          - 0.0
+        - - 0.5
+          - 0.0204081632653061
+          - 0.0
+        - - 0.5
+          - 0.0306122448979592
+          - 0.0
+        - - 0.5
+          - 0.0408163265306122
+          - 0.0
+        - - 0.5
+          - 0.0510204081632653
+          - 0.0
+        - - 0.5
+          - 0.0612244897959184
+          - 0.0
+        - - 0.5
+          - 0.0714285714285714
+          - 0.0
+        - - 0.5
+          - 0.0816326530612245
+          - 0.0
+        - - 0.5
+          - 0.0918367346938775
+          - 0.0
+        - - 0.5
+          - 0.1020408163265306
+          - 0.0
+        - - 0.5
+          - 0.1122448979591837
+          - 0.0
+        - - 0.5
+          - 0.1224489795918367
+          - 0.0
+        - - 0.5
+          - 0.1326530612244898
+          - 0.0
+        - - 0.5
+          - 0.1428571428571428
+          - 0.0
+        - - 0.5
+          - 0.1530612244897959
+          - 0.0
+        - - 0.5
+          - 0.163265306122449
+          - 0.0
+        - - 0.5
+          - 0.173469387755102
+          - 0.0
+        - - 0.5
+          - 0.1836734693877551
+          - 0.0
+        - - 0.5
+          - 0.1938775510204082
+          - 0.0
+        - - 0.5
+          - 0.2040816326530612
+          - 0.0
+        - - 0.5
+          - 0.2142857142857143
+          - 0.0
+        - - 0.5
+          - 0.2244897959183673
+          - 0.0
+        - - 0.5
+          - 0.2346938775510204
+          - 0.0
+        - - 0.5
+          - 0.2448979591836735
+          - 0.0
+        - - 0.5
+          - 0.2551020408163265
+          - 0.0
+        - - 0.5
+          - 0.2653061224489796
+          - 0.0
+        - - 0.5
+          - 0.2755102040816326
+          - 0.0
+        - - 0.5
+          - 0.2857142857142857
+          - 0.0
+        - - 0.5
+          - 0.2959183673469388
+          - 0.0
+        - - 0.5
+          - 0.3061224489795918
+          - 0.0
+        - - 0.5
+          - 0.3163265306122449
+          - 0.0
+        - - 0.5
+          - 0.3265306122448979
+          - 0.0
+        - - 0.5
+          - 0.336734693877551
+          - 0.0
+        - - 0.5
+          - 0.3469387755102041
+          - 0.0
+        - - 0.5
+          - 0.3571428571428571
+          - 0.0
+        - - 0.5
+          - 0.3673469387755102
+          - 0.0
+        - - 0.5
+          - 0.3775510204081632
+          - 0.0
+        - - 0.5
+          - 0.3877551020408163
+          - 0.0
+        - - 0.5
+          - 0.3979591836734693
+          - 0.0
+        - - 0.5
+          - 0.4081632653061224
+          - 0.0
+        - - 0.5
+          - 0.4183673469387755
+          - 0.0
+        - - 0.5
+          - 0.4285714285714285
+          - 0.0
+        - - 0.5
+          - 0.4387755102040816
+          - 0.0
+        - - 0.5
+          - 0.4489795918367346
+          - 0.0
+        - - 0.5
+          - 0.4591836734693877
+          - 0.0
+        - - 0.5
+          - 0.4693877551020408
+          - 0.0
+        - - 0.5
+          - 0.4795918367346939
+          - 0.0
+        - - 0.5
+          - 0.4897959183673469
+          - 0.0
+        - - 0.5
+          - 0.5
+          - 0.0
+        - - 0.4928571428571429
+          - 0.5
+          - 0.0
+        - - 0.4857142857142857
+          - 0.5
+          - 0.0
+        - - 0.4785714285714286
+          - 0.5
+          - 0.0
+        - - 0.4714285714285714
+          - 0.5
+          - 0.0
+        - - 0.4642857142857143
+          - 0.5
+          - 0.0
+        - - 0.4571428571428571
+          - 0.5
+          - 0.0
+        - - 0.45
+          - 0.5
+          - 0.0
+        - - 0.4428571428571428
+          - 0.5
+          - 0.0
+        - - 0.4357142857142857
+          - 0.5
+          - 0.0
+        - - 0.4285714285714286
+          - 0.5
+          - 0.0
+        - - 0.4214285714285714
+          - 0.5
+          - 0.0
+        - - 0.4142857142857143
+          - 0.5
+          - 0.0
+        - - 0.4071428571428571
+          - 0.5
+          - 0.0
+        - - 0.4
+          - 0.5
+          - 0.0
+        - - 0.3928571428571428
+          - 0.5
+          - 0.0
+        - - 0.3857142857142857
+          - 0.5
+          - 0.0
+        - - 0.3785714285714286
+          - 0.5
+          - 0.0
+        - - 0.3714285714285714
+          - 0.5
+          - 0.0
+        - - 0.3642857142857143
+          - 0.5
+          - 0.0
+        - - 0.3571428571428572
+          - 0.5
+          - 0.0
+        - - 0.35
+          - 0.5
+          - 0.0
+        - - 0.3428571428571429
+          - 0.5
+          - 0.0
+        - - 0.3357142857142857
+          - 0.5
+          - 0.0
+        - - 0.3285714285714286
+          - 0.5
+          - 0.0
+        - - 0.3214285714285714
+          - 0.5
+          - 0.0
+        - - 0.3142857142857143
+          - 0.5
+          - 0.0
+        - - 0.3071428571428572
+          - 0.5
+          - 0.0
+        - - 0.3
+          - 0.5
+          - 0.0
+        - - 0.2928571428571429
+          - 0.5
+          - 0.0
+        - - 0.2857142857142857
+          - 0.5
+          - 0.0
+        - - 0.2785714285714286
+          - 0.5
+          - 0.0
+        - - 0.2714285714285715
+          - 0.5
+          - 0.0
+        - - 0.2642857142857143
+          - 0.5
+          - 0.0
+        - - 0.2571428571428571
+          - 0.5
+          - 0.0
+        - - 0.25
+          - 0.5
+          - 0.0
+        - - 0.2428571428571429
+          - 0.5
+          - 0.0
+        - - 0.2357142857142857
+          - 0.5
+          - 0.0
+        - - 0.2285714285714286
+          - 0.5
+          - 0.0
+        - - 0.2214285714285714
+          - 0.5
+          - 0.0
+        - - 0.2142857142857143
+          - 0.5
+          - 0.0
+        - - 0.2071428571428571
+          - 0.5
+          - 0.0
+        - - 0.2
+          - 0.5
+          - 0.0
+        - - 0.1928571428571429
+          - 0.5
+          - 0.0
+        - - 0.1857142857142857
+          - 0.5
+          - 0.0
+        - - 0.1785714285714286
+          - 0.5
+          - 0.0
+        - - 0.1714285714285714
+          - 0.5
+          - 0.0
+        - - 0.1642857142857143
+          - 0.5
+          - 0.0
+        - - 0.1571428571428571
+          - 0.5
+          - 0.0
+        - - 0.15
+          - 0.5
+          - 0.0
+        - - 0.1428571428571428
+          - 0.5
+          - 0.0
+        - - 0.1357142857142857
+          - 0.5
+          - 0.0
+        - - 0.1285714285714286
+          - 0.5
+          - 0.0
+        - - 0.1214285714285714
+          - 0.5
+          - 0.0
+        - - 0.1142857142857143
+          - 0.5
+          - 0.0
+        - - 0.1071428571428572
+          - 0.5
+          - 0.0
+        - - 0.1
+          - 0.5
+          - 0.0
+        - - 0.0928571428571429
+          - 0.5
+          - 0.0
+        - - 0.0857142857142857
+          - 0.5
+          - 0.0
+        - - 0.0785714285714286
+          - 0.5
+          - 0.0
+        - - 0.0714285714285715
+          - 0.5
+          - 0.0
+        - - 0.0642857142857143
+          - 0.5
+          - 0.0
+        - - 0.0571428571428572
+          - 0.5
+          - 0.0
+        - - 0.05
+          - 0.5
+          - 0.0
+        - - 0.0428571428571429
+          - 0.5
+          - 0.0
+        - - 0.0357142857142858
+          - 0.5
+          - 0.0
+        - - 0.0285714285714286
+          - 0.5
+          - 0.0
+        - - 0.0214285714285715
+          - 0.5
+          - 0.0
+        - - 0.0142857142857143
+          - 0.5
+          - 0.0
+        - - 0.0071428571428572
+          - 0.5
+          - 0.0
+        - - 0.0
+          - 0.5
+          - 0.0
+        - - 0.0
+          - 0.49
+          - 0.0
+        - - 0.0
+          - 0.48
+          - 0.0
+        - - 0.0
+          - 0.47
+          - 0.0
+        - - 0.0
+          - 0.46
+          - 0.0
+        - - 0.0
+          - 0.45
+          - 0.0
+        - - 0.0
+          - 0.44
+          - 0.0
+        - - 0.0
+          - 0.43
+          - 0.0
+        - - 0.0
+          - 0.42
+          - 0.0
+        - - 0.0
+          - 0.41
+          - 0.0
+        - - 0.0
+          - 0.4
+          - 0.0
+        - - 0.0
+          - 0.39
+          - 0.0
+        - - 0.0
+          - 0.38
+          - 0.0
+        - - 0.0
+          - 0.37
+          - 0.0
+        - - 0.0
+          - 0.36
+          - 0.0
+        - - 0.0
+          - 0.35
+          - 0.0
+        - - 0.0
+          - 0.34
+          - 0.0
+        - - 0.0
+          - 0.33
+          - 0.0
+        - - 0.0
+          - 0.32
+          - 0.0
+        - - 0.0
+          - 0.31
+          - 0.0
+        - - 0.0
+          - 0.3
+          - 0.0
+        - - 0.0
+          - 0.29
+          - 0.0
+        - - 0.0
+          - 0.28
+          - 0.0
+        - - 0.0
+          - 0.27
+          - 0.0
+        - - 0.0
+          - 0.26
+          - 0.0
+        - - 0.0
+          - 0.25
+          - 0.0
+        - - 0.0
+          - 0.24
+          - 0.0
+        - - 0.0
+          - 0.23
+          - 0.0
+        - - 0.0
+          - 0.22
+          - 0.0
+        - - 0.0
+          - 0.21
+          - 0.0
+        - - 0.0
+          - 0.2
+          - 0.0
+        - - 0.0
+          - 0.19
+          - 0.0
+        - - 0.0
+          - 0.18
+          - 0.0
+        - - 0.0
+          - 0.17
+          - 0.0
+        - - 0.0
+          - 0.16
+          - 0.0
+        - - 0.0
+          - 0.15
+          - 0.0
+        - - 0.0
+          - 0.14
+          - 0.0
+        - - 0.0
+          - 0.13
+          - 0.0
+        - - 0.0
+          - 0.12
+          - 0.0
+        - - 0.0
+          - 0.11
+          - 0.0
+        - - 0.0
+          - 0.1
+          - 0.0
+        - - 0.0
+          - 0.09
+          - 0.0
+        - - 0.0
+          - 0.08
+          - 0.0
+        - - 0.0
+          - 0.07
+          - 0.0
+        - - 0.0
+          - 0.06
+          - 0.0
+        - - 0.0
+          - 0.05
+          - 0.0
+        - - 0.0
+          - 0.04
+          - 0.0
+        - - 0.0
+          - 0.03
+          - 0.0
+        - - 0.0
+          - 0.02
+          - 0.0
+        - - 0.0
+          - 0.01
+          - 0.0
+        - - 0.0
+          - 0.0
+          - 0.0
+        label:
+          S:
+          - 0.5
+          - 0.5
+          - 0.0
+          X:
+          - 0.5
+          - 0.0
+          - 0.0
+          Y:
+          - 0.0
+          - 0.5
+          - 0.0
+          g:
+          - 0.0
+          - 0.0
+          - 0.0
+        name: path-2
+        type: path
+        weight:
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+        - 1.0
+      mode: hist
+      valenceElectrons: 48.0
+    filmLattice:
+      bravaisMatrixFilm:
+        row-1:
+        - 5.301179681
+        - 0.0
+        row-2:
+        - 0.0
+        - 7.497000002
+      dTilda: 12.42
+      dVac: 9.92
+      scale: 1.0
+      vacuumEnergyParameters:
+      - spinDown: -0.25
+        spinUp: -0.25
+        vacuum: 1
+      - spinDown: -0.25
+        spinUp: -0.25
+        vacuum: 2
+    symmetryOperations:
+    - row-1:
+      - 1.0
+      - 0.0
+      - 0.0
+      - 0.0
+      row-2:
+      - 0.0
+      - 1.0
+      - 0.0
+      - 0.0
+      row-3:
+      - 0.0
+      - 0.0
+      - 1.0
+      - 0.0
+  comment: A Fleur input generator calculation with aiida
+  fleurInputVersion: '0.35'
+  forceTheorem:
+    DMI:
+      phi:
+      - 0.0
+      - 0.0
+      - 1.57079
+      qVectors:
+      - - 0.0
+        - 0.0
+        - 0.0
+      - - 0.125
+        - 0.0
+        - 0.0
+      - - 0.25
+        - 0.0
+        - 0.0
+      - - 0.375
+        - 0.0
+        - 0.0
+      theta:
+      - 0.0
+      - 1.57079
+      - 1.57079
+  output:
+    band: false
+    bandDOS:
+      maxEnergy: 0.5
+      minEnergy: -0.5
+      sigma: 0.015
+      storeEVData: true
+    chargeDensitySlicing:
+      maxEigenval: 0.0
+      minEigenval: 0.0
+      nnne: 0
+      numkpt: 0
+      pallst: false
+    checks:
+      cdinf: false
+      vchk: false
+    dos: false
+    magneticCircularDichroism:
+      energyLo: -10.0
+      energyUp: 0.0
+      mcd: false
+    plotting:
+      iplot: 0
+      plot:
+      - TwoD: true
+        file: plot
+        vec1: '  1.0  0.0  0.0'
+        vec2: '  0.0  1.0  0.0'
+        vec3: '  0.0  0.0  1.0'
+        zero: '  0.0  0.0 -0.5'
+      polar: false
+    slice: false
+    specialOutput:
+      bmt: false
+      eonly: false
+    unfoldingBand:
+      supercellX: 1
+      supercellY: 1
+      supercellZ: 1
+      unfoldBand: false
+    vacuumDOS:
+      integ: false
+      locx1: 0.0
+      locx2: 0.0
+      locy1: 0.0
+      locy2: 0.0
+      nstars: 0
+      nstm: 0
+      star: false
+      tworkf: 0.0
+      vacdos: false
+warnings:
+  parser_errors: []
+  parser_info:
+  - Masci-Tools Fleur inp.xml Parser v0.3.0
+  - Got Fleur input file with file version 0.35
+  parser_warnings: []
diff --git a/tests/parsers/test_fleur_inpxml_parser/test_inpxml_max6_0_compatibility.yml b/tests/parsers/test_fleur_inpxml_parser/test_inpxml_max6_0_compatibility.yml
index 9911f46d6..1bf0f211f 100644
--- a/tests/parsers/test_fleur_inpxml_parser/test_inpxml_max6_0_compatibility.yml
+++ b/tests/parsers/test_fleur_inpxml_parser/test_inpxml_max6_0_compatibility.yml
@@ -3,7 +3,7 @@ input_dict:
   - force:
       calculate: true
       relaxXYZ: TTT
-    labels:
+    label:
       '                   1':
       - 0.125
       - 0.125
diff --git a/tests/parsers/test_fleur_inpxml_parser/test_inpxml_newer_version.yml b/tests/parsers/test_fleur_inpxml_parser/test_inpxml_newer_version.yml
index cff1060e7..6d79ef730 100644
--- a/tests/parsers/test_fleur_inpxml_parser/test_inpxml_newer_version.yml
+++ b/tests/parsers/test_fleur_inpxml_parser/test_inpxml_newer_version.yml
@@ -7,7 +7,7 @@ input_dict:
     force:
       calculate: true
       relaxXYZ: TTT
-    labels:
+    label:
       '                 222':
       - 0.0
       - 0.0
@@ -23,7 +23,7 @@ input_dict:
     force:
       calculate: true
       relaxXYZ: TTT
-    labels:
+    label:
       '                   2':
       - 0.5
       - 0.5
diff --git a/tests/parsers/test_fleur_inpxml_parser/test_inpxml_todict_Fe_film_SSFT_LO_.yml b/tests/parsers/test_fleur_inpxml_parser/test_inpxml_todict_Fe_film_SSFT_LO_.yml
index cf9df265d..85ffcbc00 100644
--- a/tests/parsers/test_fleur_inpxml_parser/test_inpxml_todict_Fe_film_SSFT_LO_.yml
+++ b/tests/parsers/test_fleur_inpxml_parser/test_inpxml_todict_Fe_film_SSFT_LO_.yml
@@ -6,7 +6,7 @@ atomGroups:
   force:
     calculate: true
     relaxXYZ: TTT
-  labels:
+  label:
     '                 222':
     - 0.0
     - 0.0
@@ -22,7 +22,7 @@ atomGroups:
   force:
     calculate: true
     relaxXYZ: TTT
-  labels:
+  label:
     '                   2':
     - 0.5
     - 0.5
diff --git a/tests/parsers/test_fleur_inpxml_parser/test_inpxml_todict_warnings.yml b/tests/parsers/test_fleur_inpxml_parser/test_inpxml_todict_warnings.yml
index 00d8dd534..e9b1cf5b7 100644
--- a/tests/parsers/test_fleur_inpxml_parser/test_inpxml_todict_warnings.yml
+++ b/tests/parsers/test_fleur_inpxml_parser/test_inpxml_todict_warnings.yml
@@ -7,7 +7,7 @@ input_dict:
     force:
       calculate: true
       relaxXYZ: TTT
-    labels:
+    label:
       '                 222':
       - 0.0
       - 0.0
@@ -23,7 +23,7 @@ input_dict:
     force:
       calculate: true
       relaxXYZ: TTT
-    labels:
+    label:
       '                   2':
       - 0.5
       - 0.5

From 60d7dc038eb89cb03b6c1a8ced8cdf411edb75d5 Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Thu, 7 Jul 2022 11:00:11 +0200
Subject: [PATCH 09/15] Some small simplifications in fleur parsing functions

Found these places by activating the pylint warnings
`too-many-nested-blocks` and `too-many-local-variables`
---
 .../io/parsers/fleur/fleur_outxml_parser.py   | 10 ++--
 .../fleur_schema_parser_functions.py          | 52 ++++++++-----------
 2 files changed, 26 insertions(+), 36 deletions(-)

diff --git a/masci_tools/io/parsers/fleur/fleur_outxml_parser.py b/masci_tools/io/parsers/fleur/fleur_outxml_parser.py
index f53c49d63..6ba1d1e3f 100644
--- a/masci_tools/io/parsers/fleur/fleur_outxml_parser.py
+++ b/masci_tools/io/parsers/fleur/fleur_outxml_parser.py
@@ -218,14 +218,12 @@ def outxml_parser(outxmlfile: XMLFileLike,
     if not list_return:
         #Convert one item lists to simple values
         for key, value in out_dict.items():
-            if isinstance(value, list):
-                if len(value) == 1:
-                    out_dict[key] = value[0]
+            if isinstance(value, list) and len(value) == 1:
+                out_dict[key] = value[0]
             elif isinstance(value, dict):
                 for subkey, subvalue in value.items():
-                    if isinstance(subvalue, list):
-                        if len(subvalue) == 1:
-                            out_dict[key][subkey] = subvalue[0]
+                    if isinstance(subvalue, list) and len(subvalue) == 1:
+                        out_dict[key][subkey] = subvalue[0]
 
     if parser_log_handler is not None:
         if logger is not None:
diff --git a/masci_tools/io/parsers/fleur_schema/fleur_schema_parser_functions.py b/masci_tools/io/parsers/fleur_schema/fleur_schema_parser_functions.py
index e7778f6c9..b0cca95f9 100644
--- a/masci_tools/io/parsers/fleur_schema/fleur_schema_parser_functions.py
+++ b/masci_tools/io/parsers/fleur_schema/fleur_schema_parser_functions.py
@@ -476,11 +476,8 @@ def _get_xpath(xmlschema_evaluator: etree.XPathDocumentEvaluator,
                                       name=tag_name,
                                       type=enforce_end_type)
     if stop_non_unique:
-        startPoints_copy = startPoints.copy()
-        for point in startPoints_copy:
-            if 'maxOccurs' in point.attrib:
-                if point.attrib['maxOccurs'] != '1':
-                    startPoints.remove(point)
+        startPoints = [elem for elem in startPoints if elem.attrib.get('maxOccurs', '1') == '1']
+
     for elem in startPoints:
         currentelem = elem
         currentTag = tag_name
@@ -1182,32 +1179,27 @@ def get_omittable_tags(xmlschema_evaluator: etree.XPathDocumentEvaluator, **kwar
         tag_type = tag.attrib['type']
         tag_name = tag.attrib['name']
 
-        if tag_name not in omittable_tags:
-            type_elem = _xpath_eval(xmlschema_evaluator, '//xsd:complexType[@name=$name]', name=tag_type)
-            if len(type_elem) == 0:
-                continue
-            type_elem = type_elem[0]
-
-            omittable = False
-            for child in type_elem:
-                child_type = _normalized_name(child.tag)
-
-                if child_type == 'sequence':
-                    allowed_tags = 0
-                    for sequence_elem in child:
-                        elem_type = _normalized_name(sequence_elem.tag)
-                        if elem_type == 'element':
-                            allowed_tags += 1
-                        else:
-                            allowed_tags = 0  #So that it is not unintentionally accepted
-                            break
-                    if allowed_tags == 1:
-                        omittable = True
-                else:
-                    omittable = False
+        if tag_name in omittable_tags:
+            continue
+
+        type_elem = _xpath_eval(xmlschema_evaluator, '//xsd:complexType[@name=$name]', name=tag_type)
+        if len(type_elem) == 0:
+            continue
+        type_elem = type_elem[0]
+
+        omittable = False
+        for child in type_elem:
+            child_type = _normalized_name(child.tag)
+
+            if child_type == 'sequence':
+                if len(child) == 1 \
+                   and all(_normalized_name(elem.tag)=='element' for elem in child):
+                    omittable = True
+            else:
+                omittable = False
 
-            if omittable:
-                omittable_tags.append(tag_name)
+        if omittable:
+            omittable_tags.append(tag_name)
     return omittable_tags
 
 

From 0fd7ebdac08c170136a05c7ef9a299f53d038557 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= <p.ruessmann@fz-juelich.de>
Date: Wed, 13 Jul 2022 09:05:45 +0000
Subject: [PATCH 10/15] Prepare KKR dispersionplot for use with aiida>=2.0

---
 masci_tools/vis/kkr_plot_bandstruc_qdos.py | 141 +++++++++++++--------
 1 file changed, 88 insertions(+), 53 deletions(-)

diff --git a/masci_tools/vis/kkr_plot_bandstruc_qdos.py b/masci_tools/vis/kkr_plot_bandstruc_qdos.py
index 106509ed2..6107dbc77 100644
--- a/masci_tools/vis/kkr_plot_bandstruc_qdos.py
+++ b/masci_tools/vis/kkr_plot_bandstruc_qdos.py
@@ -13,64 +13,29 @@
 dispersionplot function for plotting KKR bandstructures (i.e. qdos) files
 """
 
+import numpy as np
 
-def dispersionplot(
+
+def load_data(
     p0='./',
-    totonly=True,
-    s=20,
-    ls_ef=':',
-    lw_ef=1,
-    units='eV_rel',
-    noefline=False,
-    color='',
     reload_data=False,
-    clrbar=True,
-    logscale=True,
     nosave=False,
     atoms=None,
     ratios=False,
     atoms2=None,
-    noscale=False,
-    newfig=False,
-    cmap=None,
-    alpha=1.0,
-    qcomponent=-2,
-    clims=None,
-    xscale=1.,
-    raster=True,
     atoms3=None,
-    alpha_reverse=False,
-    return_data=False,
-    xshift=0.,
-    yshift=0.,
-    plotmode='pcolor',
-    ptitle=None,
     ef=None,
-    as_e_dimension=None,
-    scale_alpha_data=False,
-    shading='gouraud',
 ):
-    """ plotting routine for qdos files - dispersion (E vs. q) """
-    # import dependencies
-    from numpy import loadtxt, load, save, log, abs, sum, sort, pi, shape, array  # pylint: disable=redefined-builtin
-    from matplotlib.pyplot import figure, plot, axvline, scatter, axhline, xlabel, ylabel, title, colorbar, pcolormesh, cm, xlim, ylim, clim
-    from os import listdir, getcwd
-    from os.path import isdir, getctime
-    from time import ctime
+    """load the qdos data"""
+    import numpy as np
+    from os import listdir
+    from os.path import isdir
     from subprocess import check_output
-    from numpy import linspace
-    from matplotlib.colors import ListedColormap
 
     # deal with input of file handle instead of path (see plot_kkr of aiida_kkr)
     if not isinstance(p0, str):
         pathname_with_file = p0.name
         p0 = pathname_with_file.replace('/qdos.01.1.dat', '')  #dos.atom1
-
-    if cmap is None:
-        cmap = cm.viridis
-    if newfig:
-        figure()
-
     # read in data
     if p0[-1] != '/':
         p0 += '/'
@@ -82,22 +47,21 @@ def dispersionplot(
             ef = 0
     alat = float(
         check_output('grep ALATBASIS ' + p0 + 'inputcard', shell=True).decode('utf-8').split('=')[1].split()[0])
-    a0 = 2 * pi / alat / 0.52918
-    if noscale:
-        a0 = 1.
-    if reload_data or 'saved_data_dispersion.npy' not in sort(listdir(p0)):
+    a0 = 2 * np.pi / alat / 0.52918
+
+    if reload_data or 'saved_data_dispersion.npy' not in np.sort(listdir(p0)):
         first = True
         first2 = True
         first3 = True
         print('reading qdos')
         j = 0
-        for i in sort(listdir(p0)):
+        for i in np.sort(listdir(p0)):
             if 'qdos.' in i[:5] and not isdir(p0 + i):
                 iatom = i.replace('qdos.', '').split('.')[0]
                 if atoms is None or int(iatom) in atoms:
                     j += 1
                     print(j, p0, i)
-                    tmp = loadtxt(p0 + i)
+                    tmp = np.loadtxt(p0 + i)
                     tmp[:, 2:5] = tmp[:, 2:5]
                     if first:
                         d = tmp
@@ -107,7 +71,7 @@ def dispersionplot(
                 if ratios and (atoms2 is None or int(iatom) in atoms2):
                     j += 1
                     print(j, p0, i, 'atoms2=', atoms2)
-                    tmp = loadtxt(p0 + i)
+                    tmp = np.loadtxt(p0 + i)
                     tmp[:, 2:5] = tmp[:, 2:5]
                     if first2:
                         d2 = tmp
@@ -117,7 +81,7 @@ def dispersionplot(
                 if (atoms3 is None or int(iatom) in atoms3) and ratios:
                     j += 1
                     print(j, p0, i, 'atoms3=', atoms3)
-                    tmp = loadtxt(p0 + i)
+                    tmp = np.loadtxt(p0 + i)
                     tmp[:, 2:5] = tmp[:, 2:5]
                     if first3:
                         d3 = tmp
@@ -125,12 +89,83 @@ def dispersionplot(
                     else:
                         d3[:, 5:] += tmp[:, 5:]
         if not nosave:
-            save(p0 + 'saved_data_dispersion', d)
+            np.save(p0 + 'saved_data_dispersion', d)
     else:
         print(
             'loading data'
         )  #,'qdos files created on:',ctime(getctime('qdos.01.1.dat')), '.npy file created on:', ctime(getctime('saved_data_dispersion.npy'))
-        d = load(p0 + 'saved_data_dispersion.npy')
+        d = np.load(p0 + 'saved_data_dispersion.npy')
+
+    return a0, d, d2, d3, ef
+
+
+def dispersionplot(
+    p0='./',
+    data_all = None, # alternative way, skips loading data with the load_data function
+    totonly=True,
+    s=20,
+    ls_ef=':',
+    lw_ef=1,
+    units='eV_rel',
+    noefline=False,
+    color='',
+    reload_data=False,
+    clrbar=True,
+    logscale=True,
+    nosave=False,
+    atoms=None,
+    ratios=False,
+    atoms2=None,
+    noscale=False,
+    newfig=False,
+    cmap=None,
+    alpha=1.0,
+    qcomponent=-2,
+    clims=None,
+    xscale=1.,
+    raster=True,
+    atoms3=None,
+    alpha_reverse=False,
+    return_data=False,
+    xshift=0.,
+    yshift=0.,
+    plotmode='pcolor',
+    ptitle=None,
+    ef=None,
+    as_e_dimension=None,
+    scale_alpha_data=False,
+    shading='gouraud',
+):
+    """ plotting routine for qdos files - dispersion (E vs. q) """
+    # import dependencies
+    from numpy import log, abs, sum, sort, pi, shape, array  # pylint: disable=redefined-builtin
+    from matplotlib.pyplot import figure, plot, axvline, scatter, axhline, xlabel, ylabel, title, colorbar, pcolormesh, cm, xlim, ylim, clim
+    from os import listdir, getcwd
+    from os.path import getctime
+    from time import ctime
+    from numpy import linspace
+    from matplotlib.colors import ListedColormap
+
+    if data_all is None:
+        a0, d, d2, d3, ef = load_data(p0=p0,
+                                      reload_data=reload_data,
+                                      nosave=nosave,
+                                      atoms=atoms,
+                                      ratios=ratios,
+                                      atoms2=atoms2,
+                                      atoms3=atoms3,
+                                      ef=ef)
+    else:
+        a0, d, d2, d3, ef = data_all
+
+    if cmap is None:
+        cmap = cm.viridis
+
+    if newfig:
+        figure()
+
+    if noscale:
+        a0 = 1.
 
     d[:, 2:5] = d[:, 2:5] * a0
     if ratios:
@@ -173,7 +208,7 @@ def dispersionplot(
             y = d[:, 2 + as_e_dimension]
             el = len(set(y))
             ylab = r'k (1/Ang.)'
-        x = array([[i for i in range(len(d) // el)] for j in range(el)])  # pylint: disable=unnecessary-comprehension
+        x = array([[i for i in range(len(d) // el)] for j in range(el)])
     elif qcomponent != -1:
         x = xscale * d[:, 2:5][:, qcomponent]
 

From d4806d34d31b48c627af3af268d7545441d41636 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= <p.ruessmann@fz-juelich.de>
Date: Wed, 13 Jul 2022 13:47:07 +0000
Subject: [PATCH 11/15] Bugfix in kkr dispersion plotter

---
 masci_tools/vis/kkr_plot_bandstruc_qdos.py | 138 ++++++++++++---------
 tests/test_kkr_plotting.py                 |   4 +-
 2 files changed, 78 insertions(+), 64 deletions(-)

diff --git a/masci_tools/vis/kkr_plot_bandstruc_qdos.py b/masci_tools/vis/kkr_plot_bandstruc_qdos.py
index 6107dbc77..b03212797 100644
--- a/masci_tools/vis/kkr_plot_bandstruc_qdos.py
+++ b/masci_tools/vis/kkr_plot_bandstruc_qdos.py
@@ -16,18 +16,16 @@
 import numpy as np
 
 
-def load_data(
-    p0='./',
-    reload_data=False,
-    nosave=False,
-    atoms=None,
-    ratios=False,
-    atoms2=None,
-    atoms3=None,
-    ef=None,
-):
+def load_data(p0='./',
+              reload_data=False,
+              nosave=False,
+              atoms=None,
+              ratios=False,
+              atoms2=None,
+              atoms3=None,
+              ef=None,
+              verbose=False):
     """load the qdos data"""
-    import numpy as np
     from os import listdir
     from os.path import isdir
     from subprocess import check_output
@@ -42,25 +40,29 @@ def load_data(
     # read EF if not given as input
     if ef is None:
         if 'potential' in listdir(p0):
-            ef = float(open(p0 + 'potential').readlines()[3].split()[1])
+            with open(p0 + 'potential', encoding='utf-8') as _f:
+                ef = float(_f.readlines()[3].split()[1])
         else:
             ef = 0
     alat = float(
         check_output('grep ALATBASIS ' + p0 + 'inputcard', shell=True).decode('utf-8').split('=')[1].split()[0])
     a0 = 2 * np.pi / alat / 0.52918
 
+    d2, d3 = None, None
     if reload_data or 'saved_data_dispersion.npy' not in np.sort(listdir(p0)):
         first = True
         first2 = True
         first3 = True
-        print('reading qdos')
+        if verbose:
+            print('reading qdos')
         j = 0
         for i in np.sort(listdir(p0)):
             if 'qdos.' in i[:5] and not isdir(p0 + i):
                 iatom = i.replace('qdos.', '').split('.')[0]
                 if atoms is None or int(iatom) in atoms:
                     j += 1
-                    print(j, p0, i)
+                    if verbose:
+                        print(j, p0, i)
                     tmp = np.loadtxt(p0 + i)
                     tmp[:, 2:5] = tmp[:, 2:5]
                     if first:
@@ -70,72 +72,75 @@ def load_data(
                         d[:, 5:] += tmp[:, 5:]
                 if ratios and (atoms2 is None or int(iatom) in atoms2):
                     j += 1
-                    print(j, p0, i, 'atoms2=', atoms2)
+                    if verbose:
+                        print(j, p0, i, 'atoms2=', atoms2)
                     tmp = np.loadtxt(p0 + i)
                     tmp[:, 2:5] = tmp[:, 2:5]
                     if first2:
                         d2 = tmp
                         first2 = False
                     else:
-                        d2[:, 5:] += tmp[:, 5:]
+                        d2[:, 5:] += tmp[:, 5:]  # pylint: disable=unsupported-assignment-operation
                 if (atoms3 is None or int(iatom) in atoms3) and ratios:
                     j += 1
-                    print(j, p0, i, 'atoms3=', atoms3)
+                    if verbose:
+                        print(j, p0, i, 'atoms3=', atoms3)
                     tmp = np.loadtxt(p0 + i)
                     tmp[:, 2:5] = tmp[:, 2:5]
                     if first3:
                         d3 = tmp
                         first3 = False
                     else:
-                        d3[:, 5:] += tmp[:, 5:]
+                        d3[:, 5:] += tmp[:, 5:]  # pylint: disable=unsupported-assignment-operation
         if not nosave:
+            if verbose:
+                print('saving data')
             np.save(p0 + 'saved_data_dispersion', d)
     else:
-        print(
-            'loading data'
-        )  #,'qdos files created on:',ctime(getctime('qdos.01.1.dat')), '.npy file created on:', ctime(getctime('saved_data_dispersion.npy'))
+        if verbose:
+            print('loading data')
         d = np.load(p0 + 'saved_data_dispersion.npy')
 
     return a0, d, d2, d3, ef
 
 
-def dispersionplot(
-    p0='./',
-    data_all = None, # alternative way, skips loading data with the load_data function
-    totonly=True,
-    s=20,
-    ls_ef=':',
-    lw_ef=1,
-    units='eV_rel',
-    noefline=False,
-    color='',
-    reload_data=False,
-    clrbar=True,
-    logscale=True,
-    nosave=False,
-    atoms=None,
-    ratios=False,
-    atoms2=None,
-    noscale=False,
-    newfig=False,
-    cmap=None,
-    alpha=1.0,
-    qcomponent=-2,
-    clims=None,
-    xscale=1.,
-    raster=True,
-    atoms3=None,
-    alpha_reverse=False,
-    return_data=False,
-    xshift=0.,
-    yshift=0.,
-    plotmode='pcolor',
-    ptitle=None,
-    ef=None,
-    as_e_dimension=None,
-    scale_alpha_data=False,
-    shading='gouraud',
-):
+def dispersionplot(  # pylint: disable=inconsistent-return-statements
+        p0='./',
+        data_all=None,  # alternative way, skips loading data with the load_data function
+        totonly=True,
+        s=20,
+        ls_ef=':',
+        lw_ef=1,
+        units='eV_rel',
+        noefline=False,
+        color='',
+        reload_data=False,
+        clrbar=True,
+        logscale=True,
+        nosave=False,
+        atoms=None,
+        ratios=False,
+        atoms2=None,
+        noscale=False,
+        newfig=False,
+        cmap=None,
+        alpha=1.0,
+        qcomponent=-2,
+        clims=None,
+        xscale=1.,
+        raster=True,
+        atoms3=None,
+        alpha_reverse=False,
+        return_data=False,
+        xshift=0.,
+        yshift=0.,
+        plotmode='pcolor',
+        ptitle=None,
+        ef=None,
+        as_e_dimension=None,
+        scale_alpha_data=False,
+        shading='gouraud',
+        verbose=False):
     """ plotting routine for qdos files - dispersion (E vs. q) """
     # import dependencies
     from numpy import log, abs, sum, sort, pi, shape, array  # pylint: disable=redefined-builtin
@@ -147,6 +152,7 @@ def dispersionplot(
     from matplotlib.colors import ListedColormap
 
     if data_all is None:
+        # load data from files
         a0, d, d2, d3, ef = load_data(p0=p0,
                                       reload_data=reload_data,
                                       nosave=nosave,
@@ -154,14 +160,21 @@ def dispersionplot(
                                       ratios=ratios,
                                       atoms2=atoms2,
                                       atoms3=atoms3,
-                                      ef=ef)
+                                      ef=ef,
+                                      verbose=verbose)
     else:
+        # simply unpack the data_all input
         a0, d, d2, d3, ef = data_all
 
+    if verbose:
+        print('loaded/unpacked data')
+
     if cmap is None:
         cmap = cm.viridis
 
     if newfig:
+        if verbose:
+            print('open new figure')
         figure()
 
     if noscale:
@@ -208,7 +221,7 @@ def dispersionplot(
             y = d[:, 2 + as_e_dimension]
             el = len(set(y))
             ylab = r'k (1/Ang.)'
-        x = array([[i for i in range(len(d) // el)] for j in range(el)])
+        x = array([list(range(len(d) // el)) for j in range(el)])
     elif qcomponent != -1:
         x = xscale * d[:, 2:5][:, qcomponent]
 
@@ -297,9 +310,10 @@ def dispersionplot(
 
     if return_data:
         data = abs(sum(d[:, 5:], axis=1))
+
         if ratios:
             data2 = abs(sum(d2[:, 5:], axis=1))
             data3 = abs(sum(d3[:, 5:], axis=1))
             return x, y, data, data2, data3
-        else:
-            return x, y, data
+
+        return x, y, data
diff --git a/tests/test_kkr_plotting.py b/tests/test_kkr_plotting.py
index 283740cba..ccad7680d 100644
--- a/tests/test_kkr_plotting.py
+++ b/tests/test_kkr_plotting.py
@@ -84,7 +84,7 @@ def test_plot_dos4():
 @pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_qdos/'), filename='test.png')
 def test_plot_qdos():
     gcf().clear()
-    dispersionplot(os.fspath(DIR / Path('files/kkr/kkr_run_qdos')), reload_data=True)
+    dispersionplot(p0=os.fspath(DIR / Path('files/kkr/kkr_run_qdos')), reload_data=True)
     title('')
     return gcf()
 
@@ -93,7 +93,7 @@ def test_plot_qdos():
 @pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_qdos/'), filename='test2.png')
 def test_plot_qdos2():
     gcf().clear()
-    dispersionplot(os.fspath(DIR / Path('files/kkr/kkr_run_qdos')),
+    dispersionplot(p0=os.fspath(DIR / Path('files/kkr/kkr_run_qdos')),
                    reload_data=True,
                    ratios=False,
                    units='eV_rel',

From e2732c4cb0fbc0f6162cab3ce83d23d04928d7f4 Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Thu, 14 Jul 2022 15:07:54 +0200
Subject: [PATCH 12/15] Split docs job

One nitpicky one, that fails when there is any warning
One relaxed one, that only fails if there is a large error
---
 .github/workflows/ci.yml | 16 +++++++++++++++-
 1 file changed, 15 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 68f95bfc0..83c6dcdda 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -8,6 +8,19 @@ jobs:
 
     runs-on: ubuntu-latest
 
+    strategy:
+      matrix:
+        include:
+          - name: docs
+            sphinx-options: '' 
+            strict: true
+          - name: docs-nitpicky
+            sphinx-options: '-nW'
+            strict: false
+
+    name: ${{ matrix.name }}
+    continue-on-error: ${{ matrix.strict }}
+
     steps:
     - uses: actions/checkout@v3
 
@@ -37,8 +50,9 @@ jobs:
     - name: Build documentation
       env:
         READTHEDOCS: 'True'
+        SPHINXOPTS: ${{ matrix.sphinx-options }}
       run: |
-        SPHINXOPTS='-nW' make -C docs html
+        make -C docs html
 
   pre-commit:
     runs-on: ubuntu-latest

From 805fe3d57c8b698348b1873abbaa9bb3e3930175 Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Thu, 14 Jul 2022 15:17:00 +0200
Subject: [PATCH 13/15] Further cleanup of CI

---
 .github/workflows/cd.yml | 22 ++++++++++++++++++----
 .github/workflows/ci.yml | 12 ++++++------
 2 files changed, 24 insertions(+), 10 deletions(-)

diff --git a/.github/workflows/cd.yml b/.github/workflows/cd.yml
index c148ed6a4..c7d374989 100644
--- a/.github/workflows/cd.yml
+++ b/.github/workflows/cd.yml
@@ -14,6 +14,19 @@ jobs:
 
     runs-on: ubuntu-latest
 
+    strategy:
+      matrix:
+        include:
+          - name: docs
+            sphinx-options: '' 
+            allow-failure: false
+          - name: docs-nitpicky
+            sphinx-options: '-nW'
+            allow-failure: true
+
+    name: ${{ matrix.name }}
+    continue-on-error: ${{ matrix.allow-failure }}
+
     steps:
     - uses: actions/checkout@v3
 
@@ -43,8 +56,9 @@ jobs:
     - name: Build documentation
       env:
         READTHEDOCS: 'True'
+        SPHINXOPTS: ${{ matrix.sphinx-options }}
       run: |
-        SPHINXOPTS='-nW' make -C docs html
+        make -C docs html
 
   pre-commit:
     runs-on: ubuntu-latest
@@ -55,13 +69,13 @@ jobs:
         include:
           - name: pre-commit-errors
             skip-hooks: pylint-warnings
-            strict: false
+            allow-failure: false
           - name: pre-commit-warnings
             skip-hooks: pylint-errors
-            strict: true
+            allow-failure: true
 
     name: ${{ matrix.name }}
-    continue-on-error: ${{ matrix.strict }}
+    continue-on-error: ${{ matrix.allow-failure }}
 
     steps:
     - uses: actions/checkout@v3
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 83c6dcdda..a7c9123da 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -13,13 +13,13 @@ jobs:
         include:
           - name: docs
             sphinx-options: '' 
-            strict: true
+            allow-failure: false
           - name: docs-nitpicky
             sphinx-options: '-nW'
-            strict: false
+            allow-failure: true
 
     name: ${{ matrix.name }}
-    continue-on-error: ${{ matrix.strict }}
+    continue-on-error: ${{ matrix.allow-failure }}
 
     steps:
     - uses: actions/checkout@v3
@@ -63,13 +63,13 @@ jobs:
         include:
           - name: pre-commit-errors
             skip-hooks: pylint-warnings
-            strict: false
+            allow-failure: false
           - name: pre-commit-warnings
             skip-hooks: pylint-errors
-            strict: true
+            allow-failure: true
 
     name: ${{ matrix.name }}
-    continue-on-error: ${{ matrix.strict }}
+    continue-on-error: ${{ matrix.allow-failure }}
 
     steps:
     - uses: actions/checkout@v3

From 92e871a9546a86ba13243430d6f3f8734bf29a22 Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Wed, 13 Jul 2022 15:39:02 +0200
Subject: [PATCH 14/15] bump version 0.11.2 -> 0.11.3

---
 masci_tools/__init__.py | 2 +-
 pyproject.toml          | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/masci_tools/__init__.py b/masci_tools/__init__.py
index f4128644b..2ebff8e21 100644
--- a/masci_tools/__init__.py
+++ b/masci_tools/__init__.py
@@ -21,7 +21,7 @@
 __copyright__ = ('Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. '
                  'All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file.'
-__version__ = '0.11.2'
+__version__ = '0.11.3'
 __authors__ = 'The JuDFT team. Also see AUTHORS.txt file.'
 
 logging.getLogger(__name__).addHandler(logging.NullHandler())
diff --git a/pyproject.toml b/pyproject.toml
index df5f55f4d..bd1b8fa6b 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -202,7 +202,7 @@ split_arguments_when_comma_terminated = true
 indent_dictionary_value = false
 
 [bumpver]
-current_version = "0.11.2"
+current_version = "0.11.3"
 version_pattern = "MAJOR.MINOR.PATCH[TAGNUM]"
 commit_message = "bump version {old_version} -> {new_version}"
 commit = true

From 62a1b48ac76f3e990b1fc330e4a64932f908d445 Mon Sep 17 00:00:00 2001
From: janssenhenning <henning.janssen@gmx.net>
Date: Wed, 13 Jul 2022 15:40:15 +0200
Subject: [PATCH 15/15] Update Changelog

---
 CHANGELOG.md | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index dc0abffa3..2771954d8 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -1,10 +1,20 @@
 # Changelog
 
 ## latest
-[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.2...develop)
+[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.3...develop)
 
 Nothing here yet
 
+## v.0.11.3
+[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.2...v0.11.3)
+
+### Improvements
+- Changes to KKR plotting routine `dispersionplot` for compatibility with AiiDA v2.0
+- Connecting vectors for intersite `GreensFunction` are now saved in Angstroem. For better interoperability with ase, pymatgen, AiiDA
+
+### For Developers
+- Relaxed CI requirements for docs build. Nitpicky mode is no longer required to pass but is treated as a hint to look into the warnings
+
 ## v.0.11.2
 [full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.11.1...v0.11.2)