Merge pull request #21 from nhew1994/python3.6

Fix python3.6

src/python_interface/bandupy/files.py

@@ -244,7 +244,7 @@ def create_bandup_input(args):
                                                  ("dE",args.dE)])
         with open(energy_info_file, 'w') as f:
             f.write(file_header())
-            for k,v in energy_info_file_contents.iteritems():
+            for k,v in energy_info_file_contents.items():
                 f.write("%.5f  # %s \n"%(v,k))
 
     # PC, SC and PC-KPT files
@@ -287,7 +287,7 @@ def create_bandup_input(args):
 
     # Creating/verifying files
     # Wavefunction files will not be copied. Symlinks will be made in this case
-    for source, dest_properties in origin2dest.iteritems():
+    for source, dest_properties in origin2dest.items():
         assert_valid_path(source)
         dest = dest_properties['dest']
         to_be_copied = dest_properties['copy']
@@ -349,7 +349,7 @@ def create_bandup_plot_input(args):
                                                      ("emax",args.emax),
                                                      ("dE",args.dE)])
             with open(energy_info_file, 'w') as f:
-                for k,v in energy_info_file_contents.iteritems():
+                for k,v in energy_info_file_contents.items():
                     f.write("%.5f  ! %s \n"%(v,k))
 
     # PC, SC, PC-KPT, and main input files
@@ -375,7 +375,7 @@ def create_bandup_plot_input(args):
 
     # Creating/verifying files
     # Wavefunction files will not be copied. Symlinks will be made in this case
-    for source, dest_properties in origin2dest.iteritems():
+    for source, dest_properties in origin2dest.items():
         assert_valid_path(source)
         dest = dest_properties['dest']
         to_be_copied = dest_properties['copy']
@@ -405,4 +405,4 @@ def create_bandup_plot_input(args):
                 warnings.warn('File "%s" already exists and will be used! '%(
                                os.path.basename(dest))+
                               'Please use "--overwrite" if you want to '+
-                              'overwrite it.')
+                              'overwrite it.')

src/python_interface/bandupy/orbital_contributions.py

@@ -139,10 +139,10 @@ def switch_spin_channel(self):
     def bands(self):
         if(self._bands[self._current_ispin] is None):
             self._bands[self._current_ispin] = (
-                [{'number':None, 'ener':None, 'occ':None} for ib in xrange(self.nbands)]
+                [{'number':None, 'ener':None, 'occ':None} for ib in range(self.nbands)]
             )
             if(self._create_ion_proj_norms_dicts):
-                for ib in xrange(self.nbands):
+                for ib in range(self.nbands):
                     self._bands[self._current_ispin][ib]['ion_proj_norms'] = (
                         [{orb:None for orb in self.orbitals} for
                          i in range(self.nions)]
@@ -216,7 +216,7 @@ def saveinfo(self):
                                                            self.current_ispin+1))
         if(self.number==1 and self.current_ispin==0):
             mkdir(outdir)
-            pickle_file = open(pickle_file_name, 'w')
+            pickle_file = open(pickle_file_name, 'wb')
         else:
             pickle_file = open(pickle_file_name, 'a+b')
             mkdir(outdir, ignore_existing=True)
@@ -278,7 +278,7 @@ def contrib_matrix_element(self, iband1, iband2, orb,
         """
 
         if(selected_ion_indices is None): 
-            selected_ion_indices = xrange(self.nions)
+            selected_ion_indices = range(self.nions)
         iorb = self.orb2iorb(orb)
         combined_at_orb_indices = (self.combined_atom_orb_index(iat, iorb=iorb) for 
                                    iat in selected_ion_indices)

src/python_interface/bandupy/runners.py

@@ -34,7 +34,7 @@ def run_bandup(args):
     os.chdir(args.results_dir)
     bandup_run_options = [BANDUP_BIN] + args.argv
     with open("out_BandUP.dat", 'w') as f:
-        bandup_run = Popen(bandup_run_options, stdout=PIPE, stderr=STDOUT)
+        bandup_run = Popen(bandup_run_options, stdout=PIPE, stderr=STDOUT,encoding='UTF-8')
         for line in iter(bandup_run.stdout.readline, ''):
             sys.stdout.write(line)
             f.write(line)
@@ -49,7 +49,7 @@ def run_pre_bandup_tool(args):
     bandup_pre_unf_run_options = [BANDUP_PRE_UNFOLDING_BIN] + args.argv
     with open("out_BandUP_get_SCKPTS_pre_unfolding.dat", 'w') as f:
         bandup_pre_unf_run = Popen(bandup_pre_unf_run_options, 
-                                   stdout=PIPE, stderr=STDOUT)
+                                   stdout=PIPE, stderr=STDOUT,encoding='UTF-8')
         for line in iter(bandup_pre_unf_run.stdout.readline, ''):
             sys.stdout.write(line)
             f.write(line)

src/python_interface/bandupy/unfolding_density_op.py

@@ -150,11 +150,11 @@ def read_unf_dens_ops(
         # Combining itertools and the "next" file method to have both 
         # current and next lines yiedled simultaneously
         f, f_one_step_ahead = itertools.tee(udof)
-        f_one_step_ahead.next()
+        next(f_one_step_ahead)
         f_one_step_ahead = itertools.chain(f_one_step_ahead,[None])
 
         next_line_contains_mat_el = False
-        for iline, (line, next_line) in enumerate(itertools.izip(f, f_one_step_ahead)):
+        for iline, (line, next_line) in enumerate(zip(f, f_one_step_ahead)):
             if('SpinChannel' in line): spin_channel = int(line.split('=')[-1])
             elif('nScBands' in line): nbands = int(line.split('=')[-1])
             elif('emin' in line): emin_parent_grid = float(line.split('=')[1].split()[0])

src/python_interface/bandupy/vasp.py

@@ -133,7 +133,7 @@ def try_to_read_procar(fpath=os.path.join(WORKING_DIR, 'PROCAR'),
                     iatom = 0
                     reading_real_part = True
                 comb_iat_iorbs = [kpt.combined_atom_orb_index(iat=iatom,iorb=i)
-                                  for i in xrange(kpt.n_orbs_per_atom)]
+                                  for i in range(kpt.n_orbs_per_atom)]
                 if(same_line_real_and_imag_phase):
                     try:
                         for i, comb_iat_iorb in enumerate(comb_iat_iorbs):

src/python_interface/bandupy/warnings_wrapper.py

@@ -21,7 +21,8 @@
 class WarningError(UserWarning):
     pass
 
-def _new_showwarning(message, category = UserWarning, filename = '', lineno = -1):
+def _new_showwarning(message, category = UserWarning, filename = '',
+                     lineno = -1, msg_file=None, line=None):
     if(category==WarningError):
         warn_msg = 'ERROR '
     else:
@@ -35,4 +36,4 @@ def _new_showwarning(message, category = UserWarning, filename = '', lineno = -1
         sys.exit(1)
 warnings.showwarning = _new_showwarning
 
-
+