diff --git a/deepmd/entrypoints/test.py b/deepmd/entrypoints/test.py index 88b017b628..eb1282bb94 100644 --- a/deepmd/entrypoints/test.py +++ b/deepmd/entrypoints/test.py @@ -511,18 +511,18 @@ def test_ener( dict_to_return["rmse_e"] = (rmse_e, energy.size) dict_to_return["rmse_ea"] = (rmse_ea, energy.size) if not out_put_spin and find_force == 1: - log.info(f"Force MAE : {mae_f:e} eV/A") - log.info(f"Force RMSE : {rmse_f:e} eV/A") + log.info(f"Force MAE : {mae_f:e} eV/Å") + log.info(f"Force RMSE : {rmse_f:e} eV/Å") dict_to_return["mae_f"] = (mae_f, size_f) dict_to_return["rmse_f"] = (rmse_f, size_f) if find_atom_pref == 1: - log.info(f"Force weighted MAE : {mae_fw:e} eV/A") - log.info(f"Force weighted RMSE: {rmse_fw:e} eV/A") + log.info(f"Force weighted MAE : {mae_fw:e} eV/Å") + log.info(f"Force weighted RMSE: {rmse_fw:e} eV/Å") dict_to_return["mae_fw"] = (mae_fw, weight_sum) dict_to_return["rmse_fw"] = (rmse_fw, weight_sum) if out_put_spin and find_force == 1: - log.info(f"Force atom MAE : {mae_fr:e} eV/A") - log.info(f"Force atom RMSE : {rmse_fr:e} eV/A") + log.info(f"Force atom MAE : {mae_fr:e} eV/Å") + log.info(f"Force atom RMSE : {rmse_fr:e} eV/Å") dict_to_return["mae_fr"] = (mae_fr, force_r.size) dict_to_return["rmse_fr"] = (rmse_fr, force_r.size) if out_put_spin and find_force_mag == 1: @@ -543,8 +543,8 @@ def test_ener( log.info(f"Atomic ener MAE : {mae_ae:e} eV") log.info(f"Atomic ener RMSE : {rmse_ae:e} eV") if dp.has_hessian: - log.info(f"Hessian MAE : {mae_h:e} eV/A^2") - log.info(f"Hessian RMSE : {rmse_h:e} eV/A^2") + log.info(f"Hessian MAE : {mae_h:e} eV/Å^2") + log.info(f"Hessian RMSE : {rmse_h:e} eV/Å^2") dict_to_return["mae_h"] = (mae_h, hessian.size) dict_to_return["rmse_h"] = (rmse_h, hessian.size) @@ -663,15 +663,15 @@ def print_ener_sys_avg(avg: dict[str, float]) -> None: 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: - log.info(f"Force MAE : {avg['mae_f']:e} eV/A") - log.info(f"Force RMSE : {avg['rmse_f']:e} eV/A") + log.info(f"Force MAE : {avg['mae_f']:e} eV/Å") + log.info(f"Force RMSE : {avg['rmse_f']:e} eV/Å") if "rmse_fw" in avg: - log.info(f"Force weighted MAE : {avg['mae_fw']:e} eV/A") - log.info(f"Force weighted RMSE: {avg['rmse_fw']:e} eV/A") + log.info(f"Force weighted MAE : {avg['mae_fw']:e} eV/Å") + log.info(f"Force weighted RMSE: {avg['rmse_fw']:e} eV/Å") else: - log.info(f"Force atom MAE : {avg['mae_fr']:e} eV/A") + log.info(f"Force atom MAE : {avg['mae_fr']:e} eV/Å") 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 atom RMSE : {avg['rmse_fr']:e} eV/Å") log.info(f"Force spin RMSE : {avg['rmse_fm']:e} eV/uB") if "rmse_v" in avg: log.info(f"Virial MAE : {avg['mae_v']:e} eV") @@ -679,8 +679,8 @@ def print_ener_sys_avg(avg: dict[str, float]) -> None: 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: - log.info(f"Hessian MAE : {avg['mae_h']:e} eV/A^2") - log.info(f"Hessian RMSE : {avg['rmse_h']:e} eV/A^2") + log.info(f"Hessian MAE : {avg['mae_h']:e} eV/Å^2") + log.info(f"Hessian RMSE : {avg['rmse_h']:e} eV/Å^2") def test_dos( @@ -1070,7 +1070,7 @@ def test_wfc( rmse_f = rmse(wfc - test_data["wfc"][:numb_test]) log.info("# number of test data : {numb_test:d} ") - log.info("WFC RMSE : {rmse_f:e} eV/A") + log.info("WFC RMSE : {rmse_f:e} eV/Å") if detail_file is not None: detail_path = Path(detail_file) @@ -1097,7 +1097,7 @@ def print_wfc_sys_avg(avg: dict) -> None: avg : np.ndarray array with summaries """ - log.info(f"WFC RMSE : {avg['rmse']:e} eV/A") + log.info(f"WFC RMSE : {avg['rmse']:e} eV/Å") def test_polar( @@ -1239,7 +1239,7 @@ def print_polar_sys_avg(avg: dict) -> None: avg : np.ndarray array with summaries """ - log.info(f"Polarizability RMSE : {avg['rmse']:e} eV/A") + log.info(f"Polarizability RMSE : {avg['rmse']:e} eV/Å") def test_dipole( @@ -1353,4 +1353,4 @@ def print_dipole_sys_avg(avg: dict) -> None: avg : np.ndarray array with summaries """ - log.info(f"Dipole RMSE : {avg['rmse']:e} eV/A") + log.info(f"Dipole RMSE : {avg['rmse']:e} eV/Å")