Tidying

sumo/cli/bandplot.py

@@ -387,9 +387,7 @@ def bandplot(
                 else:
                     logging.info(f"Found PDOS file {pdos_file}")
             else:
-                logging.info(
-                    f"Cell file {cell_file} does not exist, " "cannot plot PDOS."
-                )
+                logging.info(f"Cell file {cell_file} does not exist, cannot plot PDOS.")
 
             dos, pdos = read_castep_dos(
                 dos_file,
@@ -641,21 +639,21 @@ def _get_parser():
         "--mode",
         default="rgb",
         type=str,
-        help=("mode for orbital projections (options: rgb, " "stacked)"),
+        help=("mode for orbital projections (options: rgb, stacked)"),
     )
     parser.add_argument(
         "--normalise",
         default="all",
         type=str,
-        help=("how to normalise projections (options: all, " "select)"),
+        help=("how to normalise projections (options: all, select)"),
     )
     parser.add_argument(
         "--interpolate-factor",
         type=int,
         default=4,
         dest="interpolate_factor",
         metavar="N",
-        help=("interpolate factor for band structure " "projections (default: 4)"),
+        help=("interpolate factor for band structure projections (default: 4)"),
     )
     parser.add_argument(
         "--cartesian",

sumo/cli/bandstats.py

@@ -333,7 +333,7 @@ def _get_parser():
         "--nonparabolic",
         default=True,
         action="store_false",
-        help=("use a nonparabolic model to fit the " "effective masses"),
+        help=("use a nonparabolic model to fit the effective masses"),
     )
     parser.add_argument(
         "-s",

sumo/cli/dosplot.py

@@ -285,7 +285,7 @@ def dosplot(
 
         if shift:
             logging.warning(
-                "Fermi level shift requested, but not implemented " "for Questaal DOS."
+                "Fermi level shift requested, but not implemented for Questaal DOS."
             )
 
         dos, pdos = sumo.io.questaal.read_dos(

sumo/cli/kgen.py

@@ -256,10 +256,10 @@ def _parse_ibzkpt(ibzkpt):
         try:
             ibz = Kpoints.from_file(ibzkpt)
             if ibz.tet_number != 0:
-                logging.error("\nERROR: IBZKPT contains tetrahedron " "information.")
+                logging.error("\nERROR: IBZKPT contains tetrahedron information.")
                 sys.exit()
         except OSError:
-            logging.error("\nERROR: Hybrid specified but no IBZKPT file " "found.")
+            logging.error("\nERROR: Hybrid specified but no IBZKPT file found.")
             sys.exit()
     else:
         ibz = None

sumo/cli/phonon_bandplot.py

@@ -520,14 +520,14 @@ def _get_parser():
         metavar="M",
         dest="primitive_axis",
         default=None,
-        help="conventional to primitive cell " "transformation matrix",
+        help="conventional to primitive cell transformation matrix",
     )
     prim_axis.add_argument(
         "--primitive-auto",
         action="store_const",
         dest="primitive_axis",
         const="auto",
-        help="Let phonopy automatically determine primitive" " cell transformation",
+        help="Let phonopy automatically determine primitive cell transformation",
     )
     parser.add_argument(
         "--symprec",
@@ -541,7 +541,7 @@ def _get_parser():
         metavar="UNITS",
         default="THz",
         choices=("THz", "thz", "cm-1", "eV", "ev", "meV", "mev"),
-        help=("choose units of phonon frequency " "(THz, cm-1, eV, meV)"),
+        help=("choose units of phonon frequency (THz, cm-1, eV, meV)"),
     )
     parser.add_argument(
         "--spg", type=str, default=None, help="space group number or symbol"
@@ -569,13 +569,13 @@ def _get_parser():
         "--kpoints",
         type=str,
         default=None,
-        help=("specify a list of kpoints " '(e.g. "0 0 0, 0.5 0 0")'),
+        help=('specify a list of kpoints (e.g. "0 0 0, 0.5 0 0")'),
     )
     parser.add_argument(
         "--labels",
         type=str,
         default=None,
-        help=("specify the labels for kpoints " r'(e.g. "\Gamma,X")'),
+        help=r'specify the labels for kpoints (e.g. "\Gamma,X")',
     )
     parser.add_argument(
         "--height", type=float, default=None, help="height of the graph"
@@ -639,7 +639,7 @@ def _get_parser():
         type=str,
         default=None,
         dest="to_web",
-        help="(Output JSON file for " "http://henriquemiranda.github.io/phononwebsite)",
+        help="(Output JSON file for http://henriquemiranda.github.io/phononwebsite)",
     )
     parser.add_argument(
         "--legend",

sumo/io/castep.py

@@ -347,7 +347,7 @@ def read_dos(
     if pdos_file is not None and not total_only:
         if cell_file is None:
             raise OSError(
-                f"Cell file {cell_file} not found: this must be " "provided for PDOS."
+                f"Cell file {cell_file} not found: this must be provided for PDOS."
             )
         pdos_raw = compute_pdos(pdos_file, eigenvalues, weights, bins)
         # Also we, need to read the structure, but have it sorted with increasing
@@ -481,7 +481,7 @@ def labels_from_cell(cell_file, phonon=False):
         while blockstart.match(line.lower()) is None:
             line = f.readline()
             if line == "":
-                logging.error("Could not find start of k-point block in " "cell file.")
+                logging.error("Could not find start of k-point block in cell file.")
                 sys.exit()
 
         line = f.readline()  # Skip past block start line
@@ -494,7 +494,7 @@ def labels_from_cell(cell_file, phonon=False):
                 labels[label] = kpt
             line = f.readline()
             if line == "":
-                logging.error("Could not find end of k-point block in " "cell file.")
+                logging.error("Could not find end of k-point block in cell file.")
                 sys.exit()
 
     return labels

sumo/io/questaal.py

@@ -248,12 +248,12 @@ def _get_structure_from_spcgrp(self):
                 )
                 self.lattice["GAMMA"] = 120
             else:
-                logging.info("Lattice angle GAMMA not given, " "assume right-angle")
+                logging.info("Lattice angle GAMMA not given, assume right-angle")
                 self.lattice["GAMMA"] = 90
 
         if self.cartesian:
             logging.info(
-                "Warning: Cartesian positions used without " "explicit lattice vectors"
+                "Warning: Cartesian positions used without explicit lattice vectors"
             )
 
         if "UNITS" not in self.lattice or self.lattice["UNITS"] is None:
@@ -562,7 +562,7 @@ def write_kpoint_files(
             if e.errno == errno.EEXIST:
                 import sys
 
-                logging.error("\nERROR: Folders already exist, won't " "overwrite.")
+                logging.error("\nERROR: Folders already exist, won't overwrite.")
                 sys.exit()
             else:
                 raise

sumo/io/vasp.py

@@ -107,7 +107,7 @@ def write_kpoint_files(
                 os.makedirs(folder)
             except OSError as e:
                 if e.errno == errno.EEXIST:
-                    logging.error("\nERROR: Folders already exist, won't " "overwrite.")
+                    logging.error("\nERROR: Folders already exist, won't overwrite.")
                     sys.exit()
                 else:
                     raise

sumo/plotting/dos_plotter.py

@@ -158,7 +158,7 @@ def dos_plot_data(
             energy_shift = -dos.efermi if zero_to_efermi else 0.0
         elif zero_to_efermi:
             raise ValueError(
-                "Cannot use zero_energy and " "zero_to_efermi simultaneously."
+                "Cannot use zero_energy and zero_to_efermi simultaneously."
             )
         else:
             energy_shift = -zero_energy