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update the error table respecting the original type requested by user #1413

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Merged
ilyes319 merged 1 commit into from
Mar 25, 2026
+4 −2
Merged

update the error table respecting the original type requested by user #1413

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6 changes: 4 additions & 2 deletions mace/tools/model_script_utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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,
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