Merge branch 'master' into add_init_walltime

aiidateam · Feb 13, 2024 · 60b7960 · 60b7960
2 parents 6f92f42 + 8aec5dc
commit 60b7960
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Showing 4 changed files with 8 additions and 4 deletions.
diff --git a/src/aiida_quantumespresso_hp/parsers/parse_raw/hp.py b/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))

diff --git a/tests/conftest.py b/tests/conftest.py
@@ -168,7 +168,7 @@ def sssp(aiida_profile, generate_upf_data):
                 'cutoff_rho': 240.0,
             }
 
-        label = 'SSSP/1.2/PBEsol/efficiency'
+        label = 'SSSP/1.3/PBEsol/efficiency'
         family = SsspFamily.create_from_folder(dirpath, label)
 
     family.set_cutoffs(cutoffs, stringency, unit='Ry')

diff --git a/tests/parsers/fixtures/hp/initialization_only_mesh_more_points/aiida.out b/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

diff --git a/tests/workflows/protocols/test_hubbard/test_default.yml b/tests/workflows/protocols/test_hubbard/test_default.yml
@@ -26,13 +26,15 @@ relax:
   base:
     kpoints_distance: 0.15
     kpoints_force_parity: false
+    max_iterations: 5
     pw:
       code: test.quantumespresso.pw@localhost
       metadata:
         options:
           max_wallclock_seconds: 43200
           resources:
             num_machines: 1
+            num_mpiprocs_per_machine: 1
           withmpi: true
       parameters:
         CELL:
@@ -65,13 +67,15 @@ relax:
 scf:
   kpoints_distance: 0.4
   kpoints_force_parity: false
+  max_iterations: 5
   pw:
     code: test.quantumespresso.pw@localhost
     metadata:
       options:
         max_wallclock_seconds: 43200
         resources:
           num_machines: 1
+          num_mpiprocs_per_machine: 1
         withmpi: true
     parameters:
       CONTROL: