Skip to content

Commit 15c2b7d

Browse files
fix: change eV/A to eV/Å for dp test (#4978)
change the unit eV/A to eV/Å for dp test <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - Bug Fixes - Standardized unit display from eV/A and eV/A^2 to eV/Å and eV/Å^2 across all distance-related logs. Affects force metrics (MAE/RMSE, weighted, per-atom), Hessian, WFC, polarizability, dipole, and corresponding system-average summaries. Improves readability, aligns with scientific notation, and removes ambiguity in reported units. No changes to calculations or results—only log message text was updated. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
1 parent a0af89f commit 15c2b7d

File tree

1 file changed

+20
-20
lines changed

1 file changed

+20
-20
lines changed

deepmd/entrypoints/test.py

Lines changed: 20 additions & 20 deletions
Original file line numberDiff line numberDiff line change
@@ -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

686686
def 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

11031103
def 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

12451245
def 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

Comments
 (0)