fixing PEP and similar

qeschema/__init__.py

@@ -11,16 +11,17 @@
     NebDocument, TdDocument, TdSpectrumDocument, XSpectraDocument, EPWDocument
 from .converters import RawInputConverter, PwInputConverter, \
     PhononInputConverter, NebInputConverter, TdInputConverter, \
-    TdSpectrumInputConverter, XSpectraInputConverter, EPWInputConverter 
+    TdSpectrumInputConverter, XSpectraInputConverter, EPWInputConverter
 from .exceptions import QESchemaError, XmlDocumentError
 from .utils import set_logger
 
 __version__ = '1.5.0'
 
 __all__ = [
     'XmlDocument', 'QeDocument', 'PwDocument', 'PhononDocument', 'NebDocument',
-    'TdDocument', 'TdSpectrumDocument', 'RawInputConverter', 'PwInputConverter',
-    'PhononInputConverter', 'TdInputConverter', 'TdSpectrumInputConverter',
-    'NebInputConverter', 'QESchemaError', 'XmlDocumentError', 'set_logger', 'hdf5',
-    'XSpectraDocument', 'XSpectraInputConverter'
+    'TdDocument', 'TdSpectrumDocument', 'EPWDocument','RawInputConverter', 
+    'PwInputConverter', 'PhononInputConverter', 'TdInputConverter', 
+    'TdSpectrumInputConverter', 'NebInputConverter', 'QESchemaError', 
+    'XmlDocumentError', 'set_logger', 'hdf5', 'XSpectraDocument', 
+    'XSpectraInputConverter', 'EPWInputConverter'
 ]

qeschema/converters.py

@@ -1002,8 +1002,8 @@ def __init__(self, **_kwargs):
 
 class EPWInputConverter(RawInputConverter):
     """
-    converts the XML input file for EPW to the namelist format 
-    expected by epw.x 
+    converts the XML input file for EPW to the namelist format
+    expected by epw.x
     """
     EPW_TEMPLATE_MAP = {
         'control_variables': {
@@ -1066,16 +1066,16 @@ class EPWInputConverter(RawInputConverter):
             'smear_rpa': "inputepw[smear_rpa]",
             'lifc': "inputepw[lifc]",
             'asr_typ': "inputepw[asr_typ]",
-            'wannierize': "inputepw[wannierize]", 
-            'amass': {'$': ("inputepw[amass]", options.set_one_amass_line, None)} 
+            'wannierize': "inputepw[wannierize]",
+            'amass': {'$': ("inputepw[amass]", options.set_one_amass_line, None)}
             },
         'wannier90': {
             'num_iter': "inputepw[num_iter]",
             'dis_win_max': "inputepw[dis_win_max]",
             'dis_win_min': "inputepw[dis_win_min]",
             'dis_froz_min': "inputepw[dis_froz_min]",
             'dis_froz_max': "inputepw[dis_frox_max]",
-            'proj': {'$':("inputepw[proj]", options.set_one_proj_line, None)},
+            'proj': {'$': ("inputepw[proj]", options.set_one_proj_line, None)},
             'bands_skipped': "inputepw[bands_skipped]",
             'iprint': "inputepw[iprint]",
             'wannier_plot': ["inputepw[wannier_plot]",
@@ -1084,8 +1084,10 @@ class EPWInputConverter(RawInputConverter):
             'wannier_plot_supercell': "inputepw[wannier_plot_supercell]",
             'wannier_plot_scale': "inputepw[wannier_plot_scale]",
             'wannier_plot_radius': "inputepw[wannier_plot_radius]",
-            'wannier_plot_list': {'@segment': ("inputepw[wdata]", options.set_wdata_lines, None)},
-            'wannier_plot_format': ('inputepw[wdata]', options.set_wdata_lines, None),
+            'wannier_plot_list': {'@segment': ("inputepw[wdata]", 
+                                               options.set_wdata_lines, None)},
+            'wannier_plot_format': ('inputepw[wdata]', 
+                                    options.set_wdata_lines, None),
             'use_ws': ("inputepw[wdata]", options.set_wdata_lines, None),
             'reduce_unk': "inputepw[reduce_unk]",
             'scdm_proj': "inputepw[scdm_proj]",

qeschema/documents.py

@@ -448,8 +448,8 @@ def __init__(self, source=None, schema=None, input_builder=None):
             self.input_builder = input_builder
 
         self.default_namespace = self.schema.target_namespace
-        qe_prefixes = ['qes', 'neb', 'qes_ph', 'qes_lr', 'qes_spectrum', 'qes_xspectra', 
-                       'epw']
+        qe_prefixes = ['qes', 'neb', 'qes_ph', 'qes_lr', 'qes_spectrum',
+                       'qes_xspectra', 'epw']
         qe_nslist = list(map(self.schema.namespaces.get, qe_prefixes))
         if self.default_namespace not in qe_nslist:
             raise NotImplementedError(
@@ -719,15 +719,16 @@ def input_path(self):
 
 class EPWDocument(QeDocument):
     """
-    class to manage EPW XML documents 
+    class to manage EPW XML documents
     """
     DEFAULT_SCHEMA = 'epw.xsd'
     DEFAULT_INPUT_BUILDER = EPWInputConverter
 
     @property
     def input_path(self):
         return 'input'
-
+
+
     def get_fortran_input(self, use_defaults=False):
         """overrides get_fortran_input adding title-line on top and 
            and setting *use_defaults* optional argument to false
@@ -738,4 +739,4 @@ def get_fortran_input(self, use_defaults=False):
             title = str(element.text)
         else:
             title = "---"
-        return "\n".join([title, super().get_fortran_input(use_defaults)])
+        return "\n".join([title, super().get_fortran_input(use_defaults)])

qeschema/options.py

@@ -285,9 +285,9 @@ def set_one_amass_line(name, **kwargs):
 
 def set_one_proj_line(name, **kwargs):
     """
-    writes projlines for epw input 
+    writes projlines for epw input
     """
-    lines=[]
+    lines = []
     try:
         node = kwargs['proj']
         value = str(node['$'])
@@ -300,31 +300,33 @@ def set_one_proj_line(name, **kwargs):
             lines.append(f" {name}({index})='{value}'")
     return lines
 
+
 def set_wdata_lines(name, **kwargs):
     """
     writes wdata strings for epw input
     """
     res = []
-    if kwargs.get('wannier_plot',False):
-        res = [f" wdata(1) ='bands_plot = .true.'",
-                 f" wdata(2) = 'begin kpoint_path'"]
+    if kwargs.get('wannier_plot', False):
+        res = [" wdata(1) = 'bands_plot = .true.'",
+               " wdata(2) = 'begin kpoint_path'"]
         iline = 2
         points = kwargs['wannier_plot_list']
         points.sort(key = lambda s: s['@segment'])
-        for p in points:
+        for ppt in points:
             iline += 1
-            res.append(f" wdata({iline}) = '{p['$'].strip()}'")
+            res.append(f" wdata({iline}) = '{ppt['$'].strip()}'")
         iline += 1
         res.append(f" wdata({iline}) = 'end kpoint_path'")
-        if kwargs.get('wannier_plot_format',None):
-            iline +=1
-            plot_format = kwargs['wannier_plot_format'].strip() 
+        if kwargs.get('wannier_plot_format', None):
+            iline += 1
+            plot_format = kwargs['wannier_plot_format'].strip()
             res.append(f" wdata{iline} = 'bands_plot_format = {plot_format}'")
         use_ws_distance = "T" if kwargs.get('use_ws', False) else "F"
         iline += 1
         res.append(f" wdata({iline}) = 'use_ws_distance = {use_ws_distance}'")
     return res
 
+
 def set_lda_plus_u_flag(name, **kwargs):
     """
     writes SYSTEM[set_lda_plus_u_flag] for old format

tests/resources/epw/epw_test2.in.test

@@ -29,11 +29,11 @@ sic
  vme='dipole'
  wannier_plot=.true.
  wannierize=.true.
- wdata(1) ='bands_plot = .true.'
+ wdata(1) = 'bands_plot = .true.'
  wdata(2) = 'begin kpoint_path'
  wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00'
  wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00'
  wdata(5) = 'end kpoint_path'
  wdata6 = 'bands_plot_format = gnuplot'
  wdata(7) = 'use_ws_distance = T'
-/
+/