From 0512ad1edeed551de96caff831f1f79d5e3020d2 Mon Sep 17 00:00:00 2001
From: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>
Date: Sun, 28 Jul 2024 23:15:54 +0100
Subject: [PATCH] Sort phonon parsing pylint to avoid other issues (#143)

---
 castep_outputs/parsers/phonon_file_parser.py | 35 ++++++++++----------
 1 file changed, 18 insertions(+), 17 deletions(-)

diff --git a/castep_outputs/parsers/phonon_file_parser.py b/castep_outputs/parsers/phonon_file_parser.py
index e746f41..45abe4d 100755
--- a/castep_outputs/parsers/phonon_file_parser.py
+++ b/castep_outputs/parsers/phonon_file_parser.py
@@ -2,19 +2,17 @@
 Parse the following castep outputs:
 .phonon
 """
-import re
 from collections import defaultdict
 from typing import Any, Dict, TextIO
 
-from ..utilities import castep_res as REs
-from ..utilities.castep_res import get_block, labelled_floats
-from ..utilities.utility import fix_data_types, log_factory, stack_dict
+from ..utilities.castep_res import get_block
+from ..utilities.utility import fix_data_types, log_factory
 from .parse_utilities import parse_regular_header
 
 
 def parse_phonon_file(phonon_file: TextIO) -> Dict[str, Any]:
     """ Parse castep .phonon file """
-
+    # pylint: disable=too-many-locals
     logger = log_factory(phonon_file)
     phonon_info = defaultdict(list)
     evals = []
@@ -25,43 +23,46 @@ def parse_phonon_file(phonon_file: TextIO) -> Dict[str, Any]:
 
             data = parse_regular_header(block)
             phonon_info.update(data)
-            phonon_info.pop("",None)
-            eigenvectors_endblock = (format(phonon_info["branches"], ">4")) + (format(phonon_info["ions"], ">4"))
+            phonon_info.pop("", None)
+            eigenvectors_endblock = (format(phonon_info["branches"], ">4") +
+                                     format(phonon_info["ions"], ">4"))
 
         elif block := get_block(line, phonon_file, "q-pt", "Phonon Eigenvectors", out_fmt=list):
 
             logger("Found eigenvalue block")
             for line in block:
                 if "q-pt" in line:
-                    _, _, posx,posy,posz, *weight = line.split()
-                    qdata = {'pos':[posx,posy,posz], 'weight':weight}
+                    _, _, posx, posy, posz, *weight = line.split()
+                    qdata = {'pos': [posx, posy, posz], 'weight': weight}
                     fix_data_types(qdata, {'pos': float,
                                            'weight': float})
                     phonon_info["qpt_pos"].append(qdata['pos'])
 
                 elif "Eigenvectors" not in line:
                     _, e_val, *_ = line.split()
-                    qdata = {'eval':e_val}
+                    qdata = {'eval': e_val}
                     fix_data_types(qdata, {'eval': float})
                     evals.append(qdata['eval'])
                     if len(evals) == phonon_info["branches"]:
                         phonon_info["evals"].append(evals)
                         evals = []
-        
+
         elif block := get_block(line, phonon_file, "Mode Ion", eigenvectors_endblock, out_fmt=list):
-            
+
             logger("Found eigenvector block")
             for line in block:
                 if "Mode" not in line:
                     _, _, *vectors = line.split()
-                    
-                    qdata = {'evec':vectors}
+
+                    qdata = {'evec': vectors}
                     fix_data_types(qdata, {'evec': float})
-                    qdata['evec'] = [complex(qdata['evec'][i],qdata['evec'][i+1])for i in range(0,len(vectors),2)]
+                    qdata['evec'] = [complex(qdata['evec'][i],
+                                             qdata['evec'][i+1])
+                                     for i in range(0, len(vectors), 2)]
                     evecs.append(qdata['evec'])
 
                     if len(evecs) == phonon_info["branches"]*phonon_info["ions"]:
                         phonon_info["evecs"].append(evecs)
                         evecs = []
-    
-    return phonon_info
\ No newline at end of file
+
+    return phonon_info