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HpParser: fix q-points/atoms output corner case #64

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merged 2 commits into from
Feb 13, 2024
Merged

HpParser: fix q-points/atoms output corner case #64

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a3cad55
HpParser: fix q-points/atoms output test case
bastonero Feb 13, 2024
14a0028
Merge branch 'master' of https://github.com/aiidateam/aiida-quantumes…
bastonero Feb 13, 2024
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4 changes: 2 additions & 2 deletions src/aiida_quantumespresso_hp/parsers/parse_raw/hp.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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))
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2 changes: 1 addition & 1 deletion tests/parsers/fixtures/hp/initialization_only_mesh_more_points/aiida.out
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Expand Up @@ -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
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