Skip to content

Commit dc97a1d

Browse files
[pre-commit.ci] auto fixes from pre-commit.com hooks
for more information, see https://pre-commit.ci
1 parent bb06220 commit dc97a1d

File tree

1 file changed

+3
-1
lines changed

1 file changed

+3
-1
lines changed

aiida_cp2k/utils/input_generator.py

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -231,6 +231,7 @@ def add_first_snapshot_in_reftraj_section(input_dict, first_snapshot):
231231
params["MOTION"]["MD"]["REFTRAJ"]["FIRST_SNAPSHOT"] = first_snapshot
232232
return Dict(params)
233233

234+
234235
@calcfunction
235236
def increase_geo_opt_max_iter_by_factor(input_dict, factor):
236237
"""Increase the MAX_ITER in GEO_OPT section by a factor."""
@@ -240,9 +241,10 @@ def increase_geo_opt_max_iter_by_factor(input_dict, factor):
240241
)
241242
return Dict(params)
242243

244+
243245
@calcfunction
244246
def add_ignore_convergence_failure(input_dict):
245247
"""Add IGNORE_CONVERGENCE_FAILURE for non converged SCF runs."""
246248
params = input_dict.get_dict()
247249
params["FORCE_EVAL"]["DFT"]["SCF"]["IGNORE_CONVERGENCE_FAILURE"] = ".TRUE."
248-
return Dict(params)
250+
return Dict(params)

0 commit comments

Comments
 (0)