@@ -511,18 +511,18 @@ def test_ener(
511511 dict_to_return ["rmse_e" ] = (rmse_e , energy .size )
512512 dict_to_return ["rmse_ea" ] = (rmse_ea , energy .size )
513513 if not out_put_spin and find_force == 1 :
514- log .info (f"Force MAE : { mae_f :e} eV/A " )
515- log .info (f"Force RMSE : { rmse_f :e} eV/A " )
514+ log .info (f"Force MAE : { mae_f :e} eV/Å " )
515+ log .info (f"Force RMSE : { rmse_f :e} eV/Å " )
516516 dict_to_return ["mae_f" ] = (mae_f , size_f )
517517 dict_to_return ["rmse_f" ] = (rmse_f , size_f )
518518 if find_atom_pref == 1 :
519- log .info (f"Force weighted MAE : { mae_fw :e} eV/A " )
520- log .info (f"Force weighted RMSE: { rmse_fw :e} eV/A " )
519+ log .info (f"Force weighted MAE : { mae_fw :e} eV/Å " )
520+ log .info (f"Force weighted RMSE: { rmse_fw :e} eV/Å " )
521521 dict_to_return ["mae_fw" ] = (mae_fw , weight_sum )
522522 dict_to_return ["rmse_fw" ] = (rmse_fw , weight_sum )
523523 if out_put_spin and find_force == 1 :
524- log .info (f"Force atom MAE : { mae_fr :e} eV/A " )
525- log .info (f"Force atom RMSE : { rmse_fr :e} eV/A " )
524+ log .info (f"Force atom MAE : { mae_fr :e} eV/Å " )
525+ log .info (f"Force atom RMSE : { rmse_fr :e} eV/Å " )
526526 dict_to_return ["mae_fr" ] = (mae_fr , force_r .size )
527527 dict_to_return ["rmse_fr" ] = (rmse_fr , force_r .size )
528528 if out_put_spin and find_force_mag == 1 :
@@ -543,8 +543,8 @@ def test_ener(
543543 log .info (f"Atomic ener MAE : { mae_ae :e} eV" )
544544 log .info (f"Atomic ener RMSE : { rmse_ae :e} eV" )
545545 if dp .has_hessian :
546- log .info (f"Hessian MAE : { mae_h :e} eV/A ^2" )
547- log .info (f"Hessian RMSE : { rmse_h :e} eV/A ^2" )
546+ log .info (f"Hessian MAE : { mae_h :e} eV/Å ^2" )
547+ log .info (f"Hessian RMSE : { rmse_h :e} eV/Å ^2" )
548548 dict_to_return ["mae_h" ] = (mae_h , hessian .size )
549549 dict_to_return ["rmse_h" ] = (rmse_h , hessian .size )
550550
@@ -663,24 +663,24 @@ def print_ener_sys_avg(avg: dict[str, float]) -> None:
663663 log .info (f"Energy MAE/Natoms : { avg ['mae_ea' ]:e} eV" )
664664 log .info (f"Energy RMSE/Natoms : { avg ['rmse_ea' ]:e} eV" )
665665 if "rmse_f" in avg :
666- log .info (f"Force MAE : { avg ['mae_f' ]:e} eV/A " )
667- log .info (f"Force RMSE : { avg ['rmse_f' ]:e} eV/A " )
666+ log .info (f"Force MAE : { avg ['mae_f' ]:e} eV/Å " )
667+ log .info (f"Force RMSE : { avg ['rmse_f' ]:e} eV/Å " )
668668 if "rmse_fw" in avg :
669- log .info (f"Force weighted MAE : { avg ['mae_fw' ]:e} eV/A " )
670- log .info (f"Force weighted RMSE: { avg ['rmse_fw' ]:e} eV/A " )
669+ log .info (f"Force weighted MAE : { avg ['mae_fw' ]:e} eV/Å " )
670+ log .info (f"Force weighted RMSE: { avg ['rmse_fw' ]:e} eV/Å " )
671671 else :
672- log .info (f"Force atom MAE : { avg ['mae_fr' ]:e} eV/A " )
672+ log .info (f"Force atom MAE : { avg ['mae_fr' ]:e} eV/Å " )
673673 log .info (f"Force spin MAE : { avg ['mae_fm' ]:e} eV/uB" )
674- log .info (f"Force atom RMSE : { avg ['rmse_fr' ]:e} eV/A " )
674+ log .info (f"Force atom RMSE : { avg ['rmse_fr' ]:e} eV/Å " )
675675 log .info (f"Force spin RMSE : { avg ['rmse_fm' ]:e} eV/uB" )
676676 if "rmse_v" in avg :
677677 log .info (f"Virial MAE : { avg ['mae_v' ]:e} eV" )
678678 log .info (f"Virial RMSE : { avg ['rmse_v' ]:e} eV" )
679679 log .info (f"Virial MAE/Natoms : { avg ['mae_va' ]:e} eV" )
680680 log .info (f"Virial RMSE/Natoms : { avg ['rmse_va' ]:e} eV" )
681681 if "rmse_h" in avg :
682- log .info (f"Hessian MAE : { avg ['mae_h' ]:e} eV/A ^2" )
683- log .info (f"Hessian RMSE : { avg ['rmse_h' ]:e} eV/A ^2" )
682+ log .info (f"Hessian MAE : { avg ['mae_h' ]:e} eV/Å ^2" )
683+ log .info (f"Hessian RMSE : { avg ['rmse_h' ]:e} eV/Å ^2" )
684684
685685
686686def test_dos (
@@ -1070,7 +1070,7 @@ def test_wfc(
10701070 rmse_f = rmse (wfc - test_data ["wfc" ][:numb_test ])
10711071
10721072 log .info ("# number of test data : {numb_test:d} " )
1073- log .info ("WFC RMSE : {rmse_f:e} eV/A " )
1073+ log .info ("WFC RMSE : {rmse_f:e} eV/Å " )
10741074
10751075 if detail_file is not None :
10761076 detail_path = Path (detail_file )
@@ -1097,7 +1097,7 @@ def print_wfc_sys_avg(avg: dict) -> None:
10971097 avg : np.ndarray
10981098 array with summaries
10991099 """
1100- log .info (f"WFC RMSE : { avg ['rmse' ]:e} eV/A " )
1100+ log .info (f"WFC RMSE : { avg ['rmse' ]:e} eV/Å " )
11011101
11021102
11031103def test_polar (
@@ -1239,7 +1239,7 @@ def print_polar_sys_avg(avg: dict) -> None:
12391239 avg : np.ndarray
12401240 array with summaries
12411241 """
1242- log .info (f"Polarizability RMSE : { avg ['rmse' ]:e} eV/A " )
1242+ log .info (f"Polarizability RMSE : { avg ['rmse' ]:e} eV/Å " )
12431243
12441244
12451245def test_dipole (
@@ -1353,4 +1353,4 @@ def print_dipole_sys_avg(avg: dict) -> None:
13531353 avg : np.ndarray
13541354 array with summaries
13551355 """
1356- log .info (f"Dipole RMSE : { avg ['rmse' ]:e} eV/A " )
1356+ log .info (f"Dipole RMSE : { avg ['rmse' ]:e} eV/Å " )
0 commit comments