From 2595c5e23a0929629622dbc729019663d73da220 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Tue, 24 Jun 2025 16:21:36 +0800 Subject: [PATCH] fix: omit virial in dp test summary if not available Signed-off-by: Chun Cai --- deepmd/entrypoints/test.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/deepmd/entrypoints/test.py b/deepmd/entrypoints/test.py index 919d23f757..db605b0de1 100644 --- a/deepmd/entrypoints/test.py +++ b/deepmd/entrypoints/test.py @@ -597,7 +597,7 @@ def print_ener_sys_avg(avg: dict[str, float]) -> None: log.info(f"Energy RMSE : {avg['rmse_e']:e} eV") 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.keys(): + 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") else: @@ -605,11 +605,12 @@ def print_ener_sys_avg(avg: dict[str, float]) -> None: 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 spin RMSE : {avg['rmse_fm']:e} eV/uB") - 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.keys(): + 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")