From 21f8ca2fcb671d5fe90cc3e425e7c8b3ad572b85 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 25 Dec 2024 10:21:35 +0100 Subject: [PATCH] fix write benchmark generation beyond runs in jobflow --- src/autoplex/auto/phonons/jobs.py | 3 ++- src/autoplex/fitting/common/utils.py | 3 +-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 1be924d3..b4f15ce5 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -242,9 +242,10 @@ def complete_benchmark( # this function was put here to prevent circular import for path in ml_path: suffix = Path(path).name + print(suffix) if suffix == "without_regularization": suffix = "without_reg" - if re.match(r"job_\d{4}-\d{2}-\d{2}-\d{2}-\d{2}-\d{2}-\d{6}-\d{5}", suffix): + if suffix not in ["phonon", "rattled"]: suffix = "" if phonon_displacement_maker is None: diff --git a/src/autoplex/fitting/common/utils.py b/src/autoplex/fitting/common/utils.py index 09093884..57cc1528 100644 --- a/src/autoplex/fitting/common/utils.py +++ b/src/autoplex/fitting/common/utils.py @@ -124,8 +124,7 @@ def gap_fitting( train_data_path = os.path.join(db_dir, train_name) test_data_path = os.path.join(db_dir, test_name) - print(train_data_path) - print(test_data_path) + default_hyperparameters = load_mlip_hyperparameter_defaults( mlip_fit_parameter_file_path=path_to_hyperparameters )