Merge branch 'fix/parsing' of https://github.com/aiidateam/aiida-quan…

…tumespresso-hp into feat/voronoi

src/aiida_quantumespresso_hp/parsers/parse_raw/hp.py

@@ -31,13 +31,13 @@ def parse_raw_output(stdout):
         detect_important_message(logs, line)
 
         # A calculation that will only perturb a single atom will only print one line
-        match = re.search(r'.*The grid of q-points.*\s+([0-9]+)+\s+q-points.*', line)
+        match = re.search(r'.*The grid of q-points.*?(\d+)+\s+q-points.*', line)
         if match:
             parsed_data['number_of_qpoints'] = int(match.group(1))
 
         # Determine the atomic sites that will be perturbed, or that the calculation expects
         # to have been calculated when post-processing the final matrices
-        match = re.search(r'.*List of\s+([0-9]+)\s+atoms which will be perturbed.*', line)
+        match = re.search(r'.*List of.*?(\d+)\s+atoms which will be perturbed.*', line)
         if match:
             hubbard_sites = {}
             number_of_perturbed_atoms = int(match.group(1))

tests/parsers/fixtures/hp/initialization_only_mesh_more_points/aiida.out

@@ -167,7 +167,7 @@
      Changing the type of the perturbed atom back to its original type...
 
 
-     The grid of q-points ( 4, 4, 4)  ( 18 q-points ) :
+     The grid of q-points ( 4, 4, 4)  (18 q-points ) :
        N       xq(1)         xq(2)         xq(3)       wq
        1   0.000000000   0.000000000   0.000000000   0.015625000
        2   0.000000000   0.216131358  -0.211002628   0.062500000