From fa58751e3fdb59254984048432deedcd24f7348b Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Sun, 17 Dec 2023 10:29:56 +0100 Subject: [PATCH] Update search string for SCF convergence failure message --- aiida_cp2k/utils/parser.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/aiida_cp2k/utils/parser.py b/aiida_cp2k/utils/parser.py index 774f4f1..0998e42 100644 --- a/aiida_cp2k/utils/parser.py +++ b/aiida_cp2k/utils/parser.py @@ -103,7 +103,7 @@ def parse_cp2k_output_advanced( # Parse warnings if re.search(r"Using a non-square number of", line): result_dict["warnings"].append("Using a non-square number of MPI ranks") - if re.search(r"SCF run NOT converged", line): + if re.search(r"SCF run did NOT converge", line): warn = "One or more SCF run did not converge" if warn not in result_dict["warnings"]: result_dict["warnings"].append(warn) @@ -200,7 +200,7 @@ def parse_cp2k_output_advanced( if re.search("Total charge density on r-space grids:", line): # Printed at every outer OT, and needed for understanding if something is going wrong (if !=0) edens_rspace = float(line.split()[-1]) - if re.search(r"SCF run NOT converged", line): + if re.search(r"SCF run did NOT converge", line): scf_converged = False # Parse specific info