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fix: omit virial in dp test summary if not available #4818

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Merged
njzjz merged 1 commit into from
Jun 25, 2025
Merged

fix: omit virial in dp test summary if not available #4818

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13 changes: 7 additions & 6 deletions deepmd/entrypoints/test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -597,19 +597,20 @@
log.info(f"Energy RMSE : {avg['rmse_e']:e} eV")
log.info(f"Energy MAE/Natoms : {avg['mae_ea']:e} eV")
log.info(f"Energy RMSE/Natoms : {avg['rmse_ea']:e} eV")
if "rmse_f" in avg.keys():
if "rmse_f" in avg:
log.info(f"Force MAE : {avg['mae_f']:e} eV/A")
log.info(f"Force RMSE : {avg['rmse_f']:e} eV/A")
else:
log.info(f"Force atom MAE : {avg['mae_fr']:e} eV/A")
log.info(f"Force spin MAE : {avg['mae_fm']:e} eV/uB")
log.info(f"Force atom RMSE : {avg['rmse_fr']:e} eV/A")
log.info(f"Force spin RMSE : {avg['rmse_fm']:e} eV/uB")
log.info(f"Virial MAE : {avg['mae_v']:e} eV")
log.info(f"Virial RMSE : {avg['rmse_v']:e} eV")
log.info(f"Virial MAE/Natoms : {avg['mae_va']:e} eV")
log.info(f"Virial RMSE/Natoms : {avg['rmse_va']:e} eV")
if "rmse_h" in avg.keys():
if "rmse_v" in avg:
log.info(f"Virial MAE : {avg['mae_v']:e} eV")
log.info(f"Virial RMSE : {avg['rmse_v']:e} eV")
log.info(f"Virial MAE/Natoms : {avg['mae_va']:e} eV")
log.info(f"Virial RMSE/Natoms : {avg['rmse_va']:e} eV")

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if "rmse_h" in avg:
log.info(f"Hessian MAE : {avg['mae_h']:e} eV/A^2")
log.info(f"Hessian RMSE : {avg['rmse_h']:e} eV/A^2")

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