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fix: change eV/A to eV/Å for dp test #4978

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Merged
merged 2 commits into from
Sep 17, 2025
Merged

fix: change eV/A to eV/Å for dp test #4978

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20710f6
fix: change eV/A to eV/Å
OutisLi Sep 16, 2025
723d9cf
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 16, 2025
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40 changes: 20 additions & 20 deletions deepmd/entrypoints/test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand All @@ -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)

Expand Down Expand Up @@ -663,24 +663,24 @@ 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")
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:
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(
Expand Down Expand Up @@ -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)
Expand All @@ -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(
Expand Down Expand Up @@ -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(
Expand Down Expand Up @@ -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")