From a3bb072f3e6de00d24ce07116eda61fb4bb14b8a Mon Sep 17 00:00:00 2001 From: Alin Marin Elena Date: Tue, 17 Mar 2026 21:48:22 +0000 Subject: [PATCH] update the error table respecting the original type requested by user --- mace/tools/model_script_utils.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/mace/tools/model_script_utils.py b/mace/tools/model_script_utils.py index 53c71eaa6..7c2d76fb6 100644 --- a/mace/tools/model_script_utils.py +++ b/mace/tools/model_script_utils.py @@ -28,10 +28,12 @@ def configure_model( if compute_virials: args.compute_virials = True - args.error_table = "PerAtomRMSEstressvirials" elif compute_stress: args.compute_stress = True - args.error_table = "PerAtomRMSEstressvirials" + + if compute_virials or compute_stress: + if args.error_table in ['PerAtomRMSE','PerAtomMAE','TotalRMSE', 'TotalMAE']: + args.error_table = "PerAtomRMSEstressvirials" if 'RMSE' in args.error_table else 'PerAtomMAEstressvirials' output_args = { "energy": args.compute_energy,