From 035129f7ac1e3fd683fa0f0c9c56da698f89f6c1 Mon Sep 17 00:00:00 2001 From: Sander Vandenhaute Date: Thu, 13 Jun 2024 07:21:37 -0400 Subject: [PATCH] switch to eV/atom and eV/angstrom everywhere --- psiflow/learning.py | 4 ++-- psiflow/metrics.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/psiflow/learning.py b/psiflow/learning.py index bf1b98c..167c859 100644 --- a/psiflow/learning.py +++ b/psiflow/learning.py @@ -111,8 +111,8 @@ def __init__( reference: Reference, path_output: Union[str, Path], train_valid_split: float = 0.9, - error_thresholds_for_reset: Union[list, tuple] = (20, 200), - error_thresholds_for_discard: Union[list, tuple] = (30, 600), + error_thresholds_for_reset: Union[list, tuple] = (0.02, 0.2), + error_thresholds_for_discard: Union[list, tuple] = (0.03, 0.6), wandb_project: Optional[str] = None, wandb_group: Optional[str] = None, initial_data: Optional[Dataset] = None, diff --git a/psiflow/metrics.py b/psiflow/metrics.py index 8ac17d4..4dc4d6c 100644 --- a/psiflow/metrics.py +++ b/psiflow/metrics.py @@ -103,8 +103,8 @@ def _parse_walker_log( data.status[i] = statuses[i] data.temperature[i] = temperatures[i] data.time[i] = times[i] - data.e_rmse[i] = errors[i][0] * 1000 # meV / atom - data.f_rmse[i] = errors[i][1] * 1000 # meV / angstrom + data.e_rmse[i] = errors[i][0] + data.f_rmse[i] = errors[i][1] data.reset[i] = resets[i] if "identifier" in names: data.identifier[i] = identifiers[i]