From 2d79c34c4f54b6ec36894284eb089495b0b3f4d1 Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Fri, 10 Jan 2025 18:31:47 +0100 Subject: [PATCH] fix imports error --- src/autoplex/auto/phonons/flows.py | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 0000371b..e9b45f17 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -19,6 +19,7 @@ MPStaticSet, ) +from autoplex import MLIP_HYPERS from autoplex.auto.phonons.jobs import ( complete_benchmark, dft_phonopy_gen_data, @@ -33,10 +34,7 @@ from autoplex.data.phonons.flows import IsoAtomStaticMaker, TightDFTStaticMaker from autoplex.data.phonons.jobs import reduce_supercell_size_job from autoplex.fitting.common.flows import MLIPFitMaker -from autoplex.fitting.common.utils import ( - MLIP_PHONON_DEFAULTS_FILE_PATH, - load_mlip_hyperparameter_defaults, -) +from autoplex.fitting.common.utils import MLIP_PHONON_DEFAULTS_FILE_PATH __all__ = [ "CompleteDFTvsMLBenchmarkWorkflow", @@ -279,9 +277,10 @@ def make( fit_input = {} bm_outputs = [] - default_hyperparameters = load_mlip_hyperparameter_defaults( - mlip_fit_parameter_file_path=self.path_to_hyperparameters - ) + # default_hyperparameters = load_mlip_hyperparameter_defaults( + # mlip_fit_parameter_file_path=self.path_to_hyperparameters + # ) + default_hyperparameters = MLIP_HYPERS.model_dump(by_alias=True) soap_default_dict = next( (