From e44cffbf2bee9e32317a0744e278c6c9bbbe10e9 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 7 Oct 2024 23:37:21 +0200 Subject: [PATCH] uncommnt loop --- autoplex/auto/phonons/jobs.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index dcf83d7e1..641fc2527 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -93,7 +93,8 @@ def complete_benchmark( # this function was put here to prevent circular import collect_output = [] if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft phonon static") - for suffix in ["", "_wo_sigma", "_phonon", "_rand_struc"]: + # TODO find out why the loop is broken/leads to broken code + for suffix in [""]: #, "_wo_sigma", "_phonon", "_rand_struc"]: # _wo_sigma", "_phonon", "_rand_struc" only available for GAP at the moment if ml_model == "GAP": ml_potential = Path(ml_path) / f"gap_file{suffix}.xml"