From 85b46a7df502cd6f973462e87da952e089af5096 Mon Sep 17 00:00:00 2001 From: frostedoyster Date: Fri, 4 Oct 2024 19:52:57 +0200 Subject: [PATCH] Add standard deviation --- src/metatrain/cli/eval.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/metatrain/cli/eval.py b/src/metatrain/cli/eval.py index f002224b..0caf1adb 100644 --- a/src/metatrain/cli/eval.py +++ b/src/metatrain/cli/eval.py @@ -6,6 +6,7 @@ from typing import Dict, List, Optional, Union import metatensor.torch +import numpy as np import torch from metatensor.torch import Labels, TensorBlock, TensorMap from metatensor.torch.atomistic import MetatensorAtomisticModel @@ -250,10 +251,13 @@ def _eval_targets( metric_logger.log(rmse_values) # Log timings - mean_time_per_atom = sum(timings_per_atom) / len(timings_per_atom) + timings_per_atom = np.array(timings_per_atom) + mean_per_atom = np.mean(timings_per_atom) + std_per_atom = np.std(timings_per_atom) logger.info( f"evaluation time: {total_time:.2f} s " - f"[{1000.0*mean_time_per_atom:.2f} ms per atom]" + f"[{1000.0*mean_per_atom:.2f} ± " + f"{1000.0*std_per_atom:.2f} ms per atom]" ) if return_predictions: