From 337ad88beeba1d44c79f4342f9cccba713ec72ca Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 5 Aug 2024 17:05:38 +0000
Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 aiida_fleur/cmdline/launch/launch.py      | 194 +++++++++++-----------
 aiida_fleur/cmdline/util/__init__.py      |  23 ++-
 aiida_fleur/cmdline/util/defaults.py      |  57 +++----
 aiida_fleur/cmdline/util/options.py       |   2 +-
 aiida_fleur/cmdline/util/types.py         | 186 +++++++++++----------
 aiida_fleur/cmdline/util/utils.py         |   2 +-
 aiida_fleur/cmdline/workflows/__init__.py |  10 +-
 aiida_fleur/data/fleurinp.py              |   3 +-
 aiida_fleur/data/fleurinpmodifier.py      |   2 +-
 aiida_fleur/parsers/fleur.py              |  13 +-
 aiida_fleur/tools/StructureData_util.py   |   2 +-
 aiida_fleur/tools/plot/fleur.py           |  21 +--
 aiida_fleur/workflows/eos.py              |  85 +++++-----
 aiida_fleur/workflows/relax.py            |  13 +-
 aiida_fleur/workflows/ssdisp_conv.py      |   4 +-
 15 files changed, 312 insertions(+), 305 deletions(-)

diff --git a/aiida_fleur/cmdline/launch/launch.py b/aiida_fleur/cmdline/launch/launch.py
index 8a578c5d..a16f6e95 100755
--- a/aiida_fleur/cmdline/launch/launch.py
+++ b/aiida_fleur/cmdline/launch/launch.py
@@ -155,7 +155,7 @@ def launch_fleur(fleurinp, fleur, parent_folder, settings, daemon, max_num_machi
 
 
 @click.command('scf')
-@options.STRUCTURE_OR_FILE(default="inp.xml", show_default=True)
+@options.STRUCTURE_OR_FILE(default='inp.xml', show_default=True)
 @options.INPGEN()
 @options.CALC_PARAMETERS()
 @options.SETTINGS()
@@ -171,13 +171,13 @@ def launch_scf(structure, inpgen, calc_parameters, fleurinp, fleur, wf_parameter
     """
     Launch a scf workchain
     """
-    fleurinp=None
-    
+    fleurinp = None
+
     if isinstance(structure, FleurinpData):
-        fleurinp=structure
-        structure=None
-        inpgen=None
-    
+        fleurinp = structure
+        structure = None
+        inpgen = None
+
     workchain_class = WorkflowFactory('fleur.scf')
     inputs = {
         'inpgen': inpgen,
@@ -194,31 +194,32 @@ def launch_scf(structure, inpgen, calc_parameters, fleurinp, fleur, wf_parameter
     inputs = clean_nones(inputs)
     builder = workchain_class.get_builder()
     builder.update(inputs)
-    pk=utils.launch_process(builder, daemon)
+    pk = utils.launch_process(builder, daemon)
 
     #Now create output files
     if fleurinp and not daemon:
         from aiida.orm import load_node
-        wf=load_node(pk)
-        scf_output=wf.outputs.output_scf_wc_para.get_dict()
-        scf_output["SCF-uuid"]=wf.uuid
-        
+        wf = load_node(pk)
+        scf_output = wf.outputs.output_scf_wc_para.get_dict()
+        scf_output['SCF-uuid'] = wf.uuid
+
         #json with dict
         import json
-        with open("scf.json","w") as file:
-            json.dump(scf_output,file,indent=2)
+        with open('scf.json', 'w') as file:
+            json.dump(scf_output, file, indent=2)
         #plot
         from aiida_fleur.tools.plot.fleur import plot_fleur
-        plot_fleur(wf,save=True,show=False)
+        plot_fleur(wf, save=True, show=False)
 
         #store files
-        for file in ["out.xml","cdn1","cdn_last.hdf"]:
+        for file in ['out.xml', 'cdn1', 'cdn_last.hdf']:
             if file in wf.outputs.last_calc.retrieved.list_object_names():
-                with open(file,"wb") as f:
-                    f.write(wf.outputs.last_calc.retrieved.get_object_content(file,"rb"))
+                with open(file, 'wb') as f:
+                    f.write(wf.outputs.last_calc.retrieved.get_object_content(file, 'rb'))
+
 
 @click.command('relax')
-@options.STRUCTURE_OR_FILE(default="inp.xml", show_default=True)
+@options.STRUCTURE_OR_FILE(default='inp.xml', show_default=True)
 @options.INPGEN()
 @options.CALC_PARAMETERS()
 @options.FLEUR()
@@ -235,19 +236,16 @@ def launch_relax(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_p
     # TODO final scf input
     """
     from aiida_fleur.workflows.relax import FleurRelaxWorkChain
-   
+
     if isinstance(structure, FleurinpData):
-        fleurinp=structure
-        structure=None
-        inpgen=None
+        fleurinp = structure
+        structure = None
+        inpgen = None
 
     # we need a scf_paramters dict to change the forcemix if required later
-    if scf_parameters==None:
-        scf_parameters=Dict(dict= {
-                'force_dict': {'forcemix': 'BFGS'},
-                'inpxml_changes': []
-                })
-    
+    if scf_parameters == None:
+        scf_parameters = Dict(dict={'force_dict': {'forcemix': 'BFGS'}, 'inpxml_changes': []})
+
     #workchain_class = WorkflowFactory('fleur.base_relax')
     inputs = {
         'scf': {
@@ -262,37 +260,36 @@ def launch_relax(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_p
         'wf_parameters': wf_parameters
     }
 
-    
     inputs = clean_nones(inputs)
     builder = FleurRelaxWorkChain.get_builder()
     builder.update(inputs)
-    pk=utils.launch_process(builder, daemon)
+    pk = utils.launch_process(builder, daemon)
 
     #Now create output files
     if fleurinp and not daemon:
         from aiida.orm import load_node
-        wf=load_node(pk)
-        relax_output=wf.outputs.output_relax_wc_para.get_dict()
-        relax_output["Relax-uuid"]=wf.uuid
-        relax_output["retrieved-uuid"]=wf.outputs.last_scf.last_calc.retrieved.uuid
-        
-        
+        wf = load_node(pk)
+        relax_output = wf.outputs.output_relax_wc_para.get_dict()
+        relax_output['Relax-uuid'] = wf.uuid
+        relax_output['retrieved-uuid'] = wf.outputs.last_scf.last_calc.retrieved.uuid
+
         #json with dict
         import json
-        with open("relax.json","w") as file:
-            json.dump(relax_output,file,indent=2)
+        with open('relax.json', 'w') as file:
+            json.dump(relax_output, file, indent=2)
         #plot
         from aiida_fleur.tools.plot.fleur import plot_fleur
-        plot_fleur([wf],save=True,show=False)
+        plot_fleur([wf], save=True, show=False)
 
         #store files
-        for file in ["relax.xml","out.xml","cdn1","cdn_last.hdf"]:
+        for file in ['relax.xml', 'out.xml', 'cdn1', 'cdn_last.hdf']:
             if file in wf.outputs.last_scf.last_calc.retrieved.list_object_names():
-                with open(file,"wb") as f:
-                    f.write(wf.outputs.last_scf.last_calc.retrieved.get_object_content(file,"rb"))
+                with open(file, 'wb') as f:
+                    f.write(wf.outputs.last_scf.last_calc.retrieved.get_object_content(file, 'rb'))
+
 
 @click.command('eos')
-@options.STRUCTURE_OR_FILE(default="inp.xml", show_default=True)
+@options.STRUCTURE_OR_FILE(default='inp.xml', show_default=True)
 @options.INPGEN()
 @options.CALC_PARAMETERS()
 @options.FLEUR()
@@ -307,13 +304,13 @@ def launch_eos(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_par
     """
 
     workchain_class = WorkflowFactory('fleur.eos')
-    
-    fleurinp=None
-    
+
+    fleurinp = None
+
     if isinstance(structure, FleurinpData):
-        fleurinp=structure
-        structure=None
-        
+        fleurinp = structure
+        structure = None
+
     inputs = {
         'scf': {
             'wf_parameters': scf_parameters,
@@ -329,34 +326,34 @@ def launch_eos(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_par
     inputs = clean_nones(inputs)
     builder = workchain_class.get_builder()
     builder.update(inputs)
-    pk=utils.launch_process(builder, daemon)
+    pk = utils.launch_process(builder, daemon)
 
     #Now create output files
     if fleurinp and not daemon:
         from aiida.orm import load_node
-        wf=load_node(pk)
-        eos_output=wf.outputs.output_eos_wc_para.get_dict()
+        wf = load_node(pk)
+        eos_output = wf.outputs.output_eos_wc_para.get_dict()
         #json with dict
         import json
-        with open("eos.json","w") as file:
-            json.dump(eos_output,file,indent=2)
+        with open('eos.json', 'w') as file:
+            json.dump(eos_output, file, indent=2)
         #cif file
-        if "output_eos_wc_structure" in wf.outputs:
+        if 'output_eos_wc_structure' in wf.outputs:
             import os.path
-            if os.path.isfile("opt_struct.cif"): os.remove("opt_struct.cif")    
-            cif_struct=wf.outputs.output_eos_wc_structure.get_cif()
-            cif_struct.export("opt_struct.cif")
+            if os.path.isfile('opt_struct.cif'):
+                os.remove('opt_struct.cif')
+            cif_struct = wf.outputs.output_eos_wc_structure.get_cif()
+            cif_struct.export('opt_struct.cif')
         #plot
-        if eos_output["volume_gs"] >0 :
+        if eos_output['volume_gs'] > 0:
             from aiida_fleur.tools.plot.fleur import plot_fleur
-            plot_fleur(wf,save=True,show=False)
-
-        for i,uuid in enumerate(eos_output["calculations"]):
-            scf=load_node(uuid)
-            scale=eos_output["scaling"][i]
-            with open(f"out_{scale}.xml","w") as f:
-                f.write(scf.outputs.last_calc.retrieved.get_object_content("out.xml"))
+            plot_fleur(wf, save=True, show=False)
 
+        for i, uuid in enumerate(eos_output['calculations']):
+            scf = load_node(uuid)
+            scale = eos_output['scaling'][i]
+            with open(f"out_{scale}.xml", 'w') as f:
+                f.write(scf.outputs.last_calc.retrieved.get_object_content('out.xml'))
 
 
 @click.command('dos')
@@ -371,15 +368,15 @@ def launch_dos(fleurinp, fleur, wf_parameters, parent_folder, daemon, settings,
     """
     Launch a banddos workchain (special command to set the dos as a default mode)
     """
-    if wf_parameters==None:
-        wf_parameters=Dict({"mode":"dos"})
+    if wf_parameters == None:
+        wf_parameters = Dict({'mode': 'dos'})
     else:
-        wf_dict=wf_parameters.get_dict()
-        wf_dict["mode"]="dos" 
-        wf_parameters=Dict(wf_dict)
+        wf_dict = wf_parameters.get_dict()
+        wf_dict['mode'] = 'dos'
+        wf_parameters = Dict(wf_dict)
 
     launch_banddos(fleurinp, fleur, wf_parameters, parent_folder, daemon, settings, option_node)
-    
+
 
 @click.command('band')
 @options.FLEURINP(default='inp.xml')
@@ -395,11 +392,12 @@ def launch_band(fleurinp, fleur, wf_parameters, parent_folder, daemon, settings,
     """
     #Band is default
     launch_banddos(fleurinp, fleur, wf_parameters, parent_folder, daemon, settings, option_node)
-    
+
+
 def launch_banddos(fleurinp, fleur, wf_parameters, parent_folder, daemon, settings, option_node):
     """
     Launch a banddos workchain
-    """   
+    """
     workchain_class = WorkflowFactory('fleur.banddos')
     inputs = {
         'wf_parameters': wf_parameters,
@@ -411,23 +409,23 @@ def launch_banddos(fleurinp, fleur, wf_parameters, parent_folder, daemon, settin
     inputs = clean_nones(inputs)
     builder = workchain_class.get_builder()
     builder.update(inputs)
-    pk=utils.launch_process(builder, daemon)
+    pk = utils.launch_process(builder, daemon)
 
     #Now create output files
     from aiida.orm import load_node
-    wf=load_node(pk)
-    banddos_output=wf.outputs.output_banddos_wc_para.get_dict()
+    wf = load_node(pk)
+    banddos_output = wf.outputs.output_banddos_wc_para.get_dict()
     #json with dict
     import json
-    with open("banddos.json","w") as file:
-        json.dump(banddos_output,file,indent=2)
-    #the banddos.hdf file    
-    with open(f"banddos.hdf","wb") as f:
-        f.write(wf.outputs.banddos_calc.retrieved.get_object_content("banddos.hdf",'rb'))
+    with open('banddos.json', 'w') as file:
+        json.dump(banddos_output, file, indent=2)
+    #the banddos.hdf file
+    with open(f"banddos.hdf", 'wb') as f:
+        f.write(wf.outputs.banddos_calc.retrieved.get_object_content('banddos.hdf', 'rb'))
 
     #plot
     from aiida_fleur.tools.plot.fleur import plot_fleur
-    plot_fleur(wf,save=True,show=False)
+    plot_fleur(wf, save=True, show=False)
 
 
 @click.command('init_cls')
@@ -607,8 +605,9 @@ def launch_ssdisp(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_
     builder.update(inputs)
     utils.launch_process(builder, daemon)
 
+
 @click.command('ssdisp_conv')
-@options.STRUCTURE_OR_FILE(default="inp.xml", show_default=True)
+@options.STRUCTURE_OR_FILE(default='inp.xml', show_default=True)
 @options.INPGEN()
 @options.CALC_PARAMETERS()
 @options.FLEUR()
@@ -622,12 +621,12 @@ def launch_ssdisp(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_
     """
     workchain_class = WorkflowFactory('fleur.ssdisp_conv')
 
-    fleurinp=None
-    if (isinstance(structure,FleurinpData)):
-        fleurinp=structure
-        structure=None
-        inpgen=None
-        calc_parameters=None
+    fleurinp = None
+    if (isinstance(structure, FleurinpData)):
+        fleurinp = structure
+        structure = None
+        inpgen = None
+        calc_parameters = None
 
     inputs = {
         'scf': {
@@ -644,17 +643,18 @@ def launch_ssdisp(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_
     inputs = clean_nones(inputs)
     builder = workchain_class.get_builder()
     builder.update(inputs)
-    pk=utils.launch_process(builder, daemon)
+    pk = utils.launch_process(builder, daemon)
 
     if not daemon:
         from aiida.orm import load_node
-        wf=load_node(pk)
-        ssdisp_output=wf.outputs.output_ssdisp_conv_wc_para.get_dict()
+        wf = load_node(pk)
+        ssdisp_output = wf.outputs.output_ssdisp_conv_wc_para.get_dict()
         #json with dict
         import json
-        with open("ssdisp_conv.json","w") as file:
-            json.dump(ssdisp_output,file,indent=2)
-        #TODO plotting would be nice here 
+        with open('ssdisp_conv.json', 'w') as file:
+            json.dump(ssdisp_output, file, indent=2)
+        #TODO plotting would be nice here
+
 
 @click.command('dmi')
 @options.STRUCTURE_OR_FILE(default=defaults.get_fept_film_structure, show_default=True)
diff --git a/aiida_fleur/cmdline/util/__init__.py b/aiida_fleur/cmdline/util/__init__.py
index 75623123..552370b1 100755
--- a/aiida_fleur/cmdline/util/__init__.py
+++ b/aiida_fleur/cmdline/util/__init__.py
@@ -13,8 +13,8 @@
 '''
 import click
 import json
-            
-from .defaults import get_code_interactive,get_default_dict
+
+from .defaults import get_code_interactive, get_default_dict
 from aiida.cmdline.utils import decorators
 
 
@@ -24,20 +24,17 @@
 def cmd_defaults():
     """Interactively create/modify the default settings for aiida-fleur CLI."""
 
-    dict=get_default_dict()
+    dict = get_default_dict()
 
     #default codes
-    dict["fleur"]=get_code_interactive("fleur.fleur",dict["fleur"])
-    dict["inpgen"]=get_code_interactive("fleur.inpgen",dict["inpgen"])
-    
+    dict['fleur'] = get_code_interactive('fleur.fleur', dict['fleur'])
+    dict['inpgen'] = get_code_interactive('fleur.inpgen', dict['inpgen'])
+
     import os
-    HOME=os.getenv("HOME")
+    HOME = os.getenv('HOME')
     try:
         os.mkdir(f"{HOME}/.aiida-fleur")
     except:
-         pass #dir might exist already
-    with open(f"{HOME}/.aiida-fleur/cli.json","w") as f:
-            json.dump(dict,f)
-    
-        
-
+        pass  #dir might exist already
+    with open(f"{HOME}/.aiida-fleur/cli.json", 'w') as f:
+        json.dump(dict, f)
diff --git a/aiida_fleur/cmdline/util/defaults.py b/aiida_fleur/cmdline/util/defaults.py
index 6cf7e195..bb20d7a5 100644
--- a/aiida_fleur/cmdline/util/defaults.py
+++ b/aiida_fleur/cmdline/util/defaults.py
@@ -2,21 +2,17 @@
 Here we specify some defaults for cli commands
 """
 
+
 def get_default_dict():
     import os
-    HOME=os.getenv("HOME")
+    HOME = os.getenv('HOME')
     #first see if we have already a setting file
     try:
-        with open(f"{HOME}/.aiida-fleur/cli.json","r") as f:
-            dict=json.load(f)
+        with open(f"{HOME}/.aiida-fleur/cli.json") as f:
+            dict = json.load(f)
     except:
-        dict={"fleur":None,
-              "inpgen":None,
-              "copyback":False,
-              "resources":None
-              }
-    return dict    
-
+        dict = {'fleur': None, 'inpgen': None, 'copyback': False, 'resources': None}
+    return dict
 
 
 # Structures
@@ -99,19 +95,19 @@ def get_fept_film_structure():
 # Codes
 def get_inpgen():
     """Return a `Code` node of the latest added inpgen executable in the database."""
-    inpgen=get_default_dict()["inpgen"]
-    if inpgen==None:
-        inpgen=get_last_code("fleur.inpgen")
-    return inpgen    
+    inpgen = get_default_dict()['inpgen']
+    if inpgen == None:
+        inpgen = get_last_code('fleur.inpgen')
+    return inpgen
+
 
 def get_fleur():
     """Return a `Code` node of the latest added inpgen executable in the database."""
-    fleur=fleur=get_default_dict()["fleur"]
-    if fleur==None:
-        fleur=get_last_code('fleur.fleur')
-    return fleur    
+    fleur = fleur = get_default_dict()['fleur']
+    if fleur == None:
+        fleur = get_last_code('fleur.fleur')
+    return fleur
 
-    
 
 def get_last_code(entry_point_name):
     """Return a `Code` node of the latest code executable of the given entry_point_name in the database.
@@ -138,7 +134,7 @@ def get_last_code(entry_point_name):
     return results[0].uuid
 
 
-def get_code_interactive(entry_point_name,default_uuid=None):
+def get_code_interactive(entry_point_name, default_uuid=None):
     """Return a `Code` node of the given entry_point_name in the database.
 
     The database will be queried for the existence the possible codes, they will be listed and
@@ -160,20 +156,19 @@ def get_code_interactive(entry_point_name,default_uuid=None):
 
     if not builder.all():
         raise NotExistent(f'ERROR: Could not find any Code in the database with entry point: {entry_point_name}!')
- 
-    print(f"Selection for {entry_point_name}:") 
-    i=0
-    default_i=0
+
+    print(f"Selection for {entry_point_name}:")
+    i = 0
+    default_i = 0
     for code in builder.all():
-        if code[0].uuid==default_uuid:
-            default_i=i
+        if code[0].uuid == default_uuid:
+            default_i = i
         print(f"{i}:{code[0].full_label}")
-        i=i+1
-    i=click.prompt("Please enter your choice",type=int,default=default_i)
+        i = i + 1
+    i = click.prompt('Please enter your choice', type=int, default=default_i)
     try:
-        result=builder.all()[i]
+        result = builder.all()[i]
     except:
         return default_uuid
-        
 
-    return result[0].uuid
\ No newline at end of file
+    return result[0].uuid
diff --git a/aiida_fleur/cmdline/util/options.py b/aiida_fleur/cmdline/util/options.py
index 2b1d9d43..52dfa530 100755
--- a/aiida_fleur/cmdline/util/options.py
+++ b/aiida_fleur/cmdline/util/options.py
@@ -17,7 +17,7 @@
 from aiida.cmdline.params import types
 from aiida.cmdline.params.options import OverridableOption
 from .defaults import get_inpgen, get_fleur, get_si_bulk_structure
-from .types import StructureNodeOrFileParamType,WFParameterType,RemoteType,FleurinpType,OptionsType
+from .types import StructureNodeOrFileParamType, WFParameterType, RemoteType, FleurinpType, OptionsType
 
 STRUCTURE_OR_FILE = OverridableOption(
     '-s',
diff --git a/aiida_fleur/cmdline/util/types.py b/aiida_fleur/cmdline/util/types.py
index 27883ee9..33e6c21e 100644
--- a/aiida_fleur/cmdline/util/types.py
+++ b/aiida_fleur/cmdline/util/types.py
@@ -18,53 +18,61 @@
 from aiida.plugins import DataFactory
 from aiida.cmdline.utils.decorators import with_dbenv
 
-wf_template_files={"eos":'{"points": 9,\n'
-                          '"step": 0.002,\n'
-                          '"guess": 1.00}',
-                   "scf":'{"fleur_runmax": 4,\n'
-                          '"density_converged": 0.00002,\n'
-                          '"energy_converged": 0.002,\n'
-                          '"mode": "density",\n'
-                          '"itmax_per_run": 30}',
-                    "band":'{\n'
-                              '// Select your k-points\n'
-                              '"kpath": "auto"// This can be "auto" (meaning you try to pick a good choice automatically from inp.xml) or "seek" to use seek-k-path\n'
-                              '//"klistname": "path-3",//You can specify directly a list in the inp.xml/kpts.xml\n'
-                              '//"kpoints_number": 200,\n'
-                              '//"kpoints_distance": 0.1,\n'
-                              '//"kpoints_explicit": None\n}',
-                    "dos":'{\n'
-                              '// Select your k-points\n'
-                              '//"klistname": "path-3",//You can specify directly a list in the inp.xml/kpts.xml\n'
-                              '//"kpoints_number": 200,\n'
-                              '//"kpoints_distance": 0.1,\n'
-                              '// These parameters are relevant for the DOS mode\n'
-                              '"sigma": 0.005,\n'
-                              '"emin": -0.50,\n'
-                              '"emax": 0.90\n}',
-                    "relax":'{\n'
-                              '"film_distance_relaxation": "False", // if True, sets relaxXYZ="FFT" for all atoms\n'
-                              '"force_criterion": 0.049,            // Sets the threshold of the largest force\n'
-                              '"relax_iter": 5                      // Maximum number of optimization iterations\n'
-                              '}',
-                    "ssdisp_conv":'{\n'
-                              '"beta": {"all": 1.57079},   // set the angle of some or all atoms\n'
-                              '"q_vectors": {"label1": [0.0,0.0,0.0],  //set the q-vectors. Each has a label attached\n'
-                              '               "label2": [0.1,0.0,0.0]\n'
-                              '               }\n'
-                              '//"suppress_symmetries": False  // Only if you start from a structure: do not use symmetries\n'
-                              '}'
-                    
-                    }
+wf_template_files = {
+    'eos':
+    '{"points": 9,\n'
+    '"step": 0.002,\n'
+    '"guess": 1.00}',
+    'scf':
+    '{"fleur_runmax": 4,\n'
+    '"density_converged": 0.00002,\n'
+    '"energy_converged": 0.002,\n'
+    '"mode": "density",\n'
+    '"itmax_per_run": 30}',
+    'band':
+    '{\n'
+    '// Select your k-points\n'
+    '"kpath": "auto"// This can be "auto" (meaning you try to pick a good choice automatically from inp.xml) or "seek" to use seek-k-path\n'
+    '//"klistname": "path-3",//You can specify directly a list in the inp.xml/kpts.xml\n'
+    '//"kpoints_number": 200,\n'
+    '//"kpoints_distance": 0.1,\n'
+    '//"kpoints_explicit": None\n}',
+    'dos':
+    '{\n'
+    '// Select your k-points\n'
+    '//"klistname": "path-3",//You can specify directly a list in the inp.xml/kpts.xml\n'
+    '//"kpoints_number": 200,\n'
+    '//"kpoints_distance": 0.1,\n'
+    '// These parameters are relevant for the DOS mode\n'
+    '"sigma": 0.005,\n'
+    '"emin": -0.50,\n'
+    '"emax": 0.90\n}',
+    'relax':
+    '{\n'
+    '"film_distance_relaxation": "False", // if True, sets relaxXYZ="FFT" for all atoms\n'
+    '"force_criterion": 0.049,            // Sets the threshold of the largest force\n'
+    '"relax_iter": 5                      // Maximum number of optimization iterations\n'
+    '}',
+    'ssdisp_conv':
+    '{\n'
+    '"beta": {"all": 1.57079},   // set the angle of some or all atoms\n'
+    '"q_vectors": {"label1": [0.0,0.0,0.0],  //set the q-vectors. Each has a label attached\n'
+    '               "label2": [0.1,0.0,0.0]\n'
+    '               }\n'
+    '//"suppress_symmetries": False  // Only if you start from a structure: do not use symmetries\n'
+    '}'
+}
+
 
 class OptionsType(click.ParamType):
     """
     Type to construct options for the computational resources to use
     """
-    name= "options for Computational resources"
-    def convert(self,value,param,ctx):
-        
-        wf_options_template='''{ 
+    name = 'options for Computational resources'
+
+    def convert(self, value, param, ctx):
+
+        wf_options_template = '''{
 "resources": {
     "num_machines": 1, //Number of computing nodes
     "num_mpiprocs_per_machine": 1, //Number of MPI processes per node
@@ -74,55 +82,56 @@ def convert(self,value,param,ctx):
 "max_wallclock_seconds": 3600 //Maximum wallclock time in seconds
 }'''
 
-        
         try:
             #Perhaps a pk or uuid was given?
             return types.DataParamType(sub_classes=('aiida.data:core.dict',)).convert(value, param, ctx)
         except:
-            pass #Ok this failed, then we examine the argument as a filename
+            pass  #Ok this failed, then we examine the argument as a filename
 
-        if value=="template.json":
-            print("Writing template to wf_options.json")
-            with open(f"wf_options.json","w") as f:
-                f.write(wf_options_template)          
+        if value == 'template.json':
+            print('Writing template to wf_options.json')
+            with open(f"wf_options.json", 'w') as f:
+                f.write(wf_options_template)
             quit()
 
         import os
         if (os.path.isfile(value)):
             # a file was given. Create a dict from the file and use it
             try:
-                with open(value,"r") as f:
+                with open(value) as f:
                     import json
                     from json_minify import json_minify
 
-                    wf_options=json.loads(json_minify(f.read()))
+                    wf_options = json.loads(json_minify(f.read()))
             except RuntimeError as error:
                 print(error)
                 print(f"{value} could not be converted into a dict")
                 os.abort()
-            aiida_dict=DataFactory("dict")
-            wf_dict=aiida_dict(wf_options)
-            
-            return wf_dict 
-        
-        return None 
+            aiida_dict = DataFactory('dict')
+            wf_dict = aiida_dict(wf_options)
+
+            return wf_dict
+
+        return None
+
 
 class FleurinpType(click.ParamType):
     """
     Type to either load a fleurinp node or read an inp.xml file
     """
-    name = "FleurInp data/inp.xml file"
-    def convert(self,value,param,ctx):
+    name = 'FleurInp data/inp.xml file'
+
+    def convert(self, value, param, ctx):
         try:
             return types.DataParamType(sub_classes=('aiida.data:fleur.fleurinp',)).convert(value, param, ctx)
         except:
-            pass #Ok this failed, so we try to read the file
+            pass  #Ok this failed, so we try to read the file
 
-        if value in ["inp.xml",".",'./']:
+        if value in ['inp.xml', '.', './']:
             from aiida_fleur.data.fleurinp import FleurinpData
-            inp_files=["inp.xml"]
+            inp_files = ['inp.xml']
             #check if there are included files in this dir
-            for file in ["kpts.xml","sym.xml","relax.xml"]:
+            for file in ['kpts.xml', 'sym.xml', 'relax.xml']:
                 import os.path
                 if os.path.isfile(file):
                     inp_files.append(file)
@@ -130,67 +139,72 @@ def convert(self,value,param,ctx):
             return finp.store()
         return None
 
+
 class RemoteType(click.ParamType):
     """
     Type for remote data. Might be specified by a uuid or a file in which this uuid is found
     """
-    name = "Remote folder"
-    def convert(self,value,param,ctx):
+    name = 'Remote folder'
+
+    def convert(self, value, param, ctx):
         #Try to interpret value as uuid
         try:
             return types.DataParamType(sub_classes=('aiida.data:core.remote',)).convert(value, param, ctx)
         except:
-            pass #Ok this failed, so we try to read the file
-           
+            pass  #Ok this failed, so we try to read the file
+
         try:
             from aiida.orm import load_node
-            with open(value,"r") as f:
+            with open(value) as f:
                 import json
-                dict_from_file=json.load(f)
+                dict_from_file = json.load(f)
             if 'SCF-uuid' in dict_from_file:
-                scf_wf=load_node(dict_from_file["SCF-uuid"])
+                scf_wf = load_node(dict_from_file['SCF-uuid'])
                 return scf_wf.outputs.last_calc.remote_folder
             if 'retrieved-uuid' in dict_from_file:
-                return dict_from_file["retrieved-uuid"]
+                return dict_from_file['retrieved-uuid']
         except:
             return None
 
+
 class WFParameterType(click.ParamType):
     """
     ParamType for giving workflow parameters
     """
-    name = "Workflow parameters"
-    def convert(self,value,param,ctx):
+    name = 'Workflow parameters'
+
+    def convert(self, value, param, ctx):
         import os
 
-        if value=="template.json":
+        if value == 'template.json':
             if ctx.command.name in wf_template_files:
-                with open(f"wf_{ctx.command.name}.json","w") as f:
-                    f.write(wf_template_files[ctx.command.name])          
+                with open(f"wf_{ctx.command.name}.json", 'w') as f:
+                    f.write(wf_template_files[ctx.command.name])
             quit()
 
         if (os.path.isfile(value)):
             # a file was given. Create a dict from the file and use it
             try:
-                with open(value,"r") as f:
+                with open(value) as f:
                     import json
                     from json_minify import json_minify
 
-                    wf_param=json.loads(json_minify(f.read()))
+                    wf_param = json.loads(json_minify(f.read()))
             except RuntimeError as error:
                 print(error)
                 print(f"{value} could not be converted into a dict")
                 os.abort()
-            aiida_dict=DataFactory("dict")
-            wf_dict=aiida_dict(wf_param)
-            
+            aiida_dict = DataFactory('dict')
+            wf_dict = aiida_dict(wf_param)
+
             return wf_dict
-        
+
         #Now load from aiida
         wf_dict = types.DataParamType(sub_classes=('aiida.data:core.dict',)).convert(value, param, ctx)
-        
+
         return wf_dict
-    
+
+
 class StructureNodeOrFileParamType(click.ParamType):
     """
     The ParamType for identifying a structure by node or to extract it from a given file
@@ -209,11 +223,11 @@ def convert(self, value, param, ctx):
         # aiida allows also for shorten uuids
         from aiida.orm import StructureData, QueryBuilder
 
-        if value in ["inp.xml",".",'./']:
+        if value in ['inp.xml', '.', './']:
             from aiida_fleur.data.fleurinp import FleurinpData
-            inp_files=["inp.xml"]
+            inp_files = ['inp.xml']
             #check if there are included files in this dir
-            for file in ["kpts.xml","sym.xml","relax.xml"]:
+            for file in ['kpts.xml', 'sym.xml', 'relax.xml']:
                 import os.path
                 if os.path.isfile(file):
                     inp_files.append(file)
diff --git a/aiida_fleur/cmdline/util/utils.py b/aiida_fleur/cmdline/util/utils.py
index e898bf4b..cf4faa61 100644
--- a/aiida_fleur/cmdline/util/utils.py
+++ b/aiida_fleur/cmdline/util/utils.py
@@ -63,4 +63,4 @@ def launch_process(process, daemon, **inputs):
         _, node = launch.run_get_node(process, **inputs)
         echo_process_results(node)
 
-    return node.pk    
+    return node.pk
diff --git a/aiida_fleur/cmdline/workflows/__init__.py b/aiida_fleur/cmdline/workflows/__init__.py
index b5358847..34c8cee2 100755
--- a/aiida_fleur/cmdline/workflows/__init__.py
+++ b/aiida_fleur/cmdline/workflows/__init__.py
@@ -28,8 +28,9 @@ def cmd_workflow():
 
 
 @cmd_workflow.command('res')
-@arguments.PROCESS('process', type=ProcessParamType()
-                   )  #, type=WorkflowParamType(sub_classes=('aiida.node:process.workflow.workchain',)))
+@arguments.PROCESS(
+    'process',
+    type=ProcessParamType())  #, type=WorkflowParamType(sub_classes=('aiida.node:process.workflow.workchain',)))
 @click.option('--info/--no-info', default=False, help='Print an info header above each node.')
 @click.option('-l', '--label', 'label', type=str, help='Print only output dicts with a certain link_label.')
 @options_fl.SHOW()
@@ -69,8 +70,9 @@ def workchain_res(process, info, label, show, keys, fmt):
 
 
 @cmd_workflow.command('inputdict')
-@arguments.PROCESS('process', type=ProcessParamType()
-                   )  #, type=WorkflowParamType(sub_classes=('aiida.node:process.workflow.workchain',)))
+@arguments.PROCESS(
+    'process',
+    type=ProcessParamType())  #, type=WorkflowParamType(sub_classes=('aiida.node:process.workflow.workchain',)))
 @click.option('--info/--no-info', default=False, help='Print an info header above each node.')
 @click.option('-l', '--label', 'label', type=str, help='Print only output dicts with a certain link_label.')
 @options_fl.SHOW()
diff --git a/aiida_fleur/data/fleurinp.py b/aiida_fleur/data/fleurinp.py
index 7f8cc04c..0ff2d51d 100644
--- a/aiida_fleur/data/fleurinp.py
+++ b/aiida_fleur/data/fleurinp.py
@@ -39,8 +39,6 @@
            'get_fleurinp_from_remote_data_cf')
 
 
-
-
 class FleurinpData(orm.Data):
     """
     AiiDA data object representing everything a FLEUR calculation needs.
@@ -695,6 +693,7 @@ def convert_inpxml(fleurinp: FleurinpData, to_version: orm.Str) -> FleurinpData:
     """
     return fleurinp.convert_inpxml_ncf(to_version.value)
 
+
 @cf
 def get_fleurinp_from_folder_data_cf(folder_node: orm.FolderData,
                                      additional_files: orm.List | None = None) -> FleurinpData:
diff --git a/aiida_fleur/data/fleurinpmodifier.py b/aiida_fleur/data/fleurinpmodifier.py
index a6c1b98a..feaf557b 100644
--- a/aiida_fleur/data/fleurinpmodifier.py
+++ b/aiida_fleur/data/fleurinpmodifier.py
@@ -39,7 +39,7 @@
 def inpxml_changes(wf_parameters: dict | orm.Dict | ProcessBuilderNamespace,
                    append: bool = True,
                    builder_entry: str = 'wf_parameters',
-                   builder_replace_stored: bool = True) -> Generator[FleurinpModifier, None, None]:
+                   builder_replace_stored: bool = True) -> Generator[FleurinpModifier]:
     """
     Contextmanager to construct an `inpxml_changes` entry in the given dictionary
 
diff --git a/aiida_fleur/parsers/fleur.py b/aiida_fleur/parsers/fleur.py
index cb7b6082..3765df35 100644
--- a/aiida_fleur/parsers/fleur.py
+++ b/aiida_fleur/parsers/fleur.py
@@ -131,9 +131,9 @@ def parse(self, **kwargs):
 
         # Open log-file as well
         try:
-            run_was_successful="finished successfully" in error_file_lines
+            run_was_successful = 'finished successfully' in error_file_lines
         except:
-            run_was_successful=False    
+            run_was_successful = False
         if FleurCalculation._LOG_FILE_NAME in list_of_files:
             logfile = FleurCalculation._LOG_FILE_NAME
             # read
@@ -141,13 +141,13 @@ def parse(self, **kwargs):
             try:
                 with output_folder.open(logfile, 'r') as efile:
                     log_file_entries = json.load(efile)
-                    run_was_successful="Success" in log_file_entries[-1]
+                    run_was_successful = 'Success' in log_file_entries[-1]
             except OSError:
                 self.logger.error(f'Failed to open log file: {logfile}.')
                 return self.exit_codes.ERROR_OPENING_OUTPUTS
             except json.JSONDecodeError:
-                self.logger.error("logfile not correctly formatted")
-                
+                self.logger.error('logfile not correctly formatted')
+
         #Now check for different kind of errors
         if not run_was_successful:
             self.logger.warning('The following was written into std error and piped to {}'
@@ -159,8 +159,7 @@ def parse(self, **kwargs):
 
             kb_used = 0.0
             if has_xml_outfile:
-                with output_folder.open(FleurCalculation._OUTXML_FILE_NAME,
-                                        'r') as out_file:  # lazy out.xml parsing
+                with output_folder.open(FleurCalculation._OUTXML_FILE_NAME, 'r') as out_file:  # lazy out.xml parsing
                     outlines = out_file.read()
                     try:
                         line_avail = re.findall(r'<mem memoryPerNode="\d+', outlines)[0]
diff --git a/aiida_fleur/tools/StructureData_util.py b/aiida_fleur/tools/StructureData_util.py
index f6096763..c8d79170 100644
--- a/aiida_fleur/tools/StructureData_util.py
+++ b/aiida_fleur/tools/StructureData_util.py
@@ -1674,7 +1674,7 @@ def request_average_bond_length(first_bin, second_bin, user_api_key, ignore_seco
     from collections import defaultdict
     from copy import deepcopy
 
-    bond_data = defaultdict(lambda: defaultdict(lambda: 0.0))
+    bond_data = defaultdict(lambda: defaultdict(float))
     if ignore_second_bin:
         symbols = first_bin
         second_bin_calculate = first_bin
diff --git a/aiida_fleur/tools/plot/fleur.py b/aiida_fleur/tools/plot/fleur.py
index afb64532..f2a5004e 100644
--- a/aiida_fleur/tools/plot/fleur.py
+++ b/aiida_fleur/tools/plot/fleur.py
@@ -62,12 +62,12 @@ def plot_fleur(*args, save=False, show_dict=False, show=True, backend=None, **kw
     for arg in args:
         if isinstance(arg, list):
             # try plot together
-            print("mn:",arg)
+            print('mn:', arg)
             p1 = plot_fleur_mn(arg, save=save, show=show, backend=backend, **kwargs)
             if len(p1) == 1:
                 p1 = p1[0]
         else:
-            print("sn:",arg)
+            print('sn:', arg)
             # plot alone
             p1 = plot_fleur_sn(arg, show_dict=show_dict, show=show, save=save, backend=backend, **kwargs)
         all_plots.append(p1)
@@ -201,7 +201,8 @@ def classify_node(node):
     if add_outputs:
         if workchain_node is None:
             workchain_node = parameter_node.get_incoming(node_class=WorkChainNode).one().node
-        add_nodes = tuple(workchain_node.base.links.get_outgoing().get_node_by_label(out_label) for out_label in add_outputs)
+        add_nodes = tuple(
+            workchain_node.base.links.get_outgoing().get_node_by_label(out_label) for out_label in add_outputs)
 
     outputs = (parameter_node,) + add_nodes
 
@@ -442,7 +443,7 @@ def plot_fleur_relax_wc(node, labels=None, save=False, show=True, backend='bokeh
 
     if labels is None:
         labels = [n.pk for n in node]
-    
+
     if isinstance(node, list):
         if len(node) > 2:
             return  # TODO
@@ -451,27 +452,27 @@ def plot_fleur_relax_wc(node, labels=None, save=False, show=True, backend='bokeh
 
     output_d = node.get_dict()
     forces = output_d.get('force')
-    total_energies=output_d.get('energy')
-    iteration=range(len(forces))
-        
+    total_energies = output_d.get('energy')
+    iteration = range(len(forces))
+
     add_args = {}
     if backend == 'bokeh':
         add_args['legend_label'] = labels
     else:
         add_args['plot_label'] = labels
 
-
     plot_res = convergence_plot(iteration,
                                 forces,
                                 total_energies,
                                 show=show,
                                 save_plots=save,
                                 backend=backend,
-                                saveas_distance="force_convergence",
-                                ylabel_distance="Largest force [Htr/bohr]",
+                                saveas_distance='force_convergence',
+                                ylabel_distance='Largest force [Htr/bohr]',
                                 **kwargs)
     return plot_res
 
+
 def plot_fleur_corehole_wc(nodes, labels=None, save=False, show=True, **kwargs):
     """
     This methods takes AiiDA output parameter nodes from a corehole
diff --git a/aiida_fleur/workflows/eos.py b/aiida_fleur/workflows/eos.py
index ea717b97..b066f938 100644
--- a/aiida_fleur/workflows/eos.py
+++ b/aiida_fleur/workflows/eos.py
@@ -145,17 +145,15 @@ def structures(self):
         self.report(f'scaling factors which will be calculated:{self.ctx.scalelist}')
         if 'structure' in self.inputs:
             self.ctx.org_volume = self.inputs.structure.get_cell_volume()
-            struct_dict=eos_structures(self.inputs.structure, List(list=self.ctx.scalelist))
+            struct_dict = eos_structures(self.inputs.structure, List(list=self.ctx.scalelist))
         elif 'fleurinp' in self.inputs:
             self.ctx.org_volume = self.inputs.fleurinp.get_structuredata_ncf().get_cell_volume()
-            struct_dict=self.inpxml_structures(List(list=self.ctx.scalelist))
+            struct_dict = self.inpxml_structures(List(list=self.ctx.scalelist))
         else:
             error = f'ERROR: input wf_parameters for EOS contains neither struct not fleurinp'
             self.report(error)
             return self.exit_codes.ERROR_INVALID_INPUT_PARAM
 
-       
-        
         # since cf this has to be a dict, we sort to assure ordering of scale
         self.ctx.structures = [struct_dict[key] for key in sorted(struct_dict)]
 
@@ -168,10 +166,10 @@ def run_first(self):
         i = 0
         struc_or_fleurinp = self.ctx.structures[i]
         inputs = self.get_inputs_scf_first()
-        if isinstance(struc_or_fleurinp,FleurinpData):
-            inputs.fleurinp=struc_or_fleurinp
-            struc=struc_or_fleurinp.get_structuredata_ncf()
-        else:    
+        if isinstance(struc_or_fleurinp, FleurinpData):
+            inputs.fleurinp = struc_or_fleurinp
+            struc = struc_or_fleurinp.get_structuredata_ncf()
+        else:
             inputs.structure = struc_or_fleurinp
         natoms = len(struc.sites)
         label = f'scale_{self.ctx.scalelist[i]}'.replace('.', '_')
@@ -210,9 +208,9 @@ def converge_scf(self):
 
         for i, struc_or_fleurinp in enumerate(self.ctx.structures[1:]):
             inputs = self.get_inputs_scf()
-            if isinstance(struc_or_fleurinp,FleurinpData):
-                inputs.fleurinp=struc_or_fleurinp
-                struc=struc_or_fleurinp.get_structuredata_ncf()
+            if isinstance(struc_or_fleurinp, FleurinpData):
+                inputs.fleurinp = struc_or_fleurinp
+                struc = struc_or_fleurinp.get_structuredata_ncf()
             else:
                 inputs.structure = struc_or_fleurinp
             natoms = len(struc.sites)
@@ -238,9 +236,9 @@ def get_inputs_scf_first(self):
         """
         input_scf = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf'))
 
-        if "fleurinp" in self.inputs:
-            input_scf.pop("inpgen",None)
-            input_scf.pop("calc_parameters",None)
+        if 'fleurinp' in self.inputs:
+            input_scf.pop('inpgen', None)
+            input_scf.pop('calc_parameters', None)
 
         return input_scf
 
@@ -255,9 +253,9 @@ def get_inputs_scf(self):
             # TODO maybe merge with user given calcparameters...
             input_scf['calc_parameters'] = self.ctx.first_calc_parameters
 
-        if "fleurinp" in self.inputs:
-            input_scf.pop("inpgen",None)
-            input_scf.pop("calc_parameters",None)
+        if 'fleurinp' in self.inputs:
+            input_scf.pop('inpgen', None)
+            input_scf.pop('calc_parameters', None)
 
         return input_scf
 
@@ -271,9 +269,9 @@ def return_results(self):
         t_energylist_peratom = []
         vol_peratom_success = []
         outnodedict = {}
-        if "fleurinp" in self.inputs:
+        if 'fleurinp' in self.inputs:
             natoms = len(self.inputs.fleurinp.get_structuredata_ncf().sites)
-        else:    
+        else:
             natoms = len(self.inputs.structure.sites)
 
         e_u = 'eV'
@@ -358,13 +356,13 @@ def return_results(self):
             bulk_modulus = None
             bulk_deriv = None
 
-        if "fleurinp" in self.inputs:
-            uuid=self.inputs.fleurinp.get_structuredata().uuid
-        else:    
-            uuid=self.inputs.structure.uuid
+        if 'fleurinp' in self.inputs:
+            uuid = self.inputs.fleurinp.get_structuredata().uuid
+        else:
+            uuid = self.inputs.structure.uuid
 
-        calc_uuids=[]
-        for i,scale in enumerate(self.ctx.scalelist):
+        calc_uuids = []
+        for i, scale in enumerate(self.ctx.scalelist):
             label = f'scale_{self.ctx.scalelist[i]}'.replace('.', '_')
             calc_uuids.append(self.ctx[label].uuid)
 
@@ -439,7 +437,7 @@ def control_end_wc(self, errormsg):
         self.ctx.errors.append(errormsg)
         self.return_results()
 
-    def inpxml_structures(self,scalelist):
+    def inpxml_structures(self, scalelist):
         """
         Rescales a inp.xml by modification of scaling factor
 
@@ -447,15 +445,22 @@ def inpxml_structures(self,scalelist):
         """
 
         input_dict = self.inputs.fleurinp.inp_dict
-        
-        re_structures={}
+
+        re_structures = {}
         for scale in scalelist:
-            fm=FleurinpModifier(self.inputs.fleurinp)
-            if 'bulkLattice' in input_dict["cell"]:
-                fm.add_number_to_first_attrib("scale",scale,contains="/fleurInput/cell/bulkLattice/@scale",mode='rel') #rel means multiplaction here
-            if 'filmLattice' in input_dict["cell"]:
-                fm.add_number_to_first_attrib("scale",scale,contains="/fleurInput/cell/filmLattice/@scale",not_contains="/a",mode='rel')
-            re_structures[scale]=fm.freeze()
+            fm = FleurinpModifier(self.inputs.fleurinp)
+            if 'bulkLattice' in input_dict['cell']:
+                fm.add_number_to_first_attrib('scale',
+                                              scale,
+                                              contains='/fleurInput/cell/bulkLattice/@scale',
+                                              mode='rel')  #rel means multiplaction here
+            if 'filmLattice' in input_dict['cell']:
+                fm.add_number_to_first_attrib('scale',
+                                              scale,
+                                              contains='/fleurInput/cell/filmLattice/@scale',
+                                              not_contains='/a',
+                                              mode='rel')
+            re_structures[scale] = fm.freeze()
 
         # in AiiDA link labels are always strings, because of namespaces '.' are not allowed.
         # replace '.' by underscore to store floats in link label
@@ -464,7 +469,7 @@ def inpxml_structures(self,scalelist):
             # label already set by rescale_nowf
             struc.description = str(key)
             link_name = f'scale_{key}'.replace('.', '_')
-            res_new[link_name] = struc    
+            res_new[link_name] = struc
         return res_new
 
 
@@ -495,7 +500,7 @@ def create_eos_result_node(**kwargs):
 
 
 @cf
-def eos_structures(structure,  scalelist):
+def eos_structures(structure, scalelist):
     """
     Calcfunction, which creates many rescaled StructureData nodes out of a given crystal structure.
     Keeps the provenance in the database
@@ -522,7 +527,7 @@ def eos_structures(structure,  scalelist):
     return res_new
 
 
-def eos_structures_nocf(inp_structure,scalelist):
+def eos_structures_nocf(inp_structure, scalelist):
     """
     Creates many rescalled StructureData nodes out of a crystal structure.
     Does NOT keep the provenance in the database.
@@ -536,7 +541,7 @@ def eos_structures_nocf(inp_structure,scalelist):
     if not structure:
         # TODO: log something (test if it gets here at all)
         return None
-    
+
     re_structures = {}
 
     for scale in scalelist:
@@ -546,10 +551,6 @@ def eos_structures_nocf(inp_structure,scalelist):
     return re_structures
 
 
-
-    
-
-
 # pylint: disable=invalid-name
 
 
diff --git a/aiida_fleur/workflows/relax.py b/aiida_fleur/workflows/relax.py
index d8153fd6..96b8bb76 100644
--- a/aiida_fleur/workflows/relax.py
+++ b/aiida_fleur/workflows/relax.py
@@ -103,7 +103,7 @@ def start(self):
         # Pre-initialization of some variables
         self.ctx.loop_count = 0  # Counts relax restarts
         self.ctx.forces = []  # Collects forces
-        self.ctx.total_energy = [] #Collect total energies
+        self.ctx.total_energy = []  #Collect total energies
         self.ctx.final_cell = None  # The relaxed Bravais matrix
         self.ctx.final_atom_positions = None  # Relaxed atom positions
         self.ctx.pbc = None  # Boundary conditions
@@ -472,15 +472,14 @@ def get_results_relax(self):
         except KeyError:
             return self.exit_codes.ERROR_NO_RELAX_OUTPUT
 
-        self.ctx.total_energy_last=total_energy
+        self.ctx.total_energy_last = total_energy
         self.ctx.total_energy_units = total_energy_units
         self.ctx.atomtype_info = atomtype_info
 
-        
-        input_fleurinp_files=['inp.xml', 'relax.xml']
-        for file in ['kpts.xml','sym.xml']:
+        input_fleurinp_files = ['inp.xml', 'relax.xml']
+        for file in ['kpts.xml', 'sym.xml']:
             if file in retrieved_node.list_object_names():
-                input_fleurinp_files=input_fleurinp_files+[file]
+                input_fleurinp_files = input_fleurinp_files + [file]
         fleurinp = FleurinpData(files=input_fleurinp_files, node=retrieved_node)
         structure = fleurinp.get_structuredata_ncf()
 
@@ -528,7 +527,7 @@ def return_results(self):
             'workflow_name': self.__class__.__name__,
             'workflow_version': self._workflowversion,
             'energy': self.ctx.total_energy,
-            'last_energy' : self.ctx.total_energy_last,
+            'last_energy': self.ctx.total_energy_last,
             'energy_units': self.ctx.total_energy_units,
             'info': self.ctx.info,
             'warnings': self.ctx.warnings,
diff --git a/aiida_fleur/workflows/ssdisp_conv.py b/aiida_fleur/workflows/ssdisp_conv.py
index b8b3b80e..a1ec5e8b 100644
--- a/aiida_fleur/workflows/ssdisp_conv.py
+++ b/aiida_fleur/workflows/ssdisp_conv.py
@@ -111,9 +111,9 @@ def get_inputs_scf(self, qss):
         if 'calc_parameters' in input_scf:
             calc_parameters = input_scf.calc_parameters.get_dict()
             if self.ctx.wf_dict['suppress_symmetries']:
-               calc_parameters['qss'] = {'x': 1.221, 'y': 0.522, 'z': -0.5251}
+                calc_parameters['qss'] = {'x': 1.221, 'y': 0.522, 'z': -0.5251}
             else:
-               calc_parameters['qss'] = {'x': qss[0], 'y': qss[1], 'z': qss[2]}
+                calc_parameters['qss'] = {'x': qss[0], 'y': qss[1], 'z': qss[2]}
             input_scf.calc_parameters = Dict(calc_parameters)
 
         return input_scf