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lines changed Original file line number Diff line number Diff line change @@ -597,19 +597,20 @@ def print_ener_sys_avg(avg: dict[str, float]) -> None:
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log .info (f"Energy RMSE : { avg ['rmse_e' ]:e} eV" )
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log .info (f"Energy MAE/Natoms : { avg ['mae_ea' ]:e} eV" )
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log .info (f"Energy RMSE/Natoms : { avg ['rmse_ea' ]:e} eV" )
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- if "rmse_f" in avg . keys () :
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+ if "rmse_f" in avg :
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log .info (f"Force MAE : { avg ['mae_f' ]:e} eV/A" )
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log .info (f"Force RMSE : { avg ['rmse_f' ]:e} eV/A" )
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else :
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log .info (f"Force atom MAE : { avg ['mae_fr' ]:e} eV/A" )
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log .info (f"Force spin MAE : { avg ['mae_fm' ]:e} eV/uB" )
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log .info (f"Force atom RMSE : { avg ['rmse_fr' ]:e} eV/A" )
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log .info (f"Force spin RMSE : { avg ['rmse_fm' ]:e} eV/uB" )
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- log .info (f"Virial MAE : { avg ['mae_v' ]:e} eV" )
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- log .info (f"Virial RMSE : { avg ['rmse_v' ]:e} eV" )
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- log .info (f"Virial MAE/Natoms : { avg ['mae_va' ]:e} eV" )
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- log .info (f"Virial RMSE/Natoms : { avg ['rmse_va' ]:e} eV" )
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- if "rmse_h" in avg .keys ():
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+ if "rmse_v" in avg :
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+ log .info (f"Virial MAE : { avg ['mae_v' ]:e} eV" )
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+ log .info (f"Virial RMSE : { avg ['rmse_v' ]:e} eV" )
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+ log .info (f"Virial MAE/Natoms : { avg ['mae_va' ]:e} eV" )
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+ log .info (f"Virial RMSE/Natoms : { avg ['rmse_va' ]:e} eV" )
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+ if "rmse_h" in avg :
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log .info (f"Hessian MAE : { avg ['mae_h' ]:e} eV/A^2" )
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log .info (f"Hessian RMSE : { avg ['rmse_h' ]:e} eV/A^2" )
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