From 8d039b80618659a1b27f571f7b4190cb44e3938f Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Wed, 25 Mar 2026 16:06:39 +0000 Subject: [PATCH] Normalise lambda and lambda_values as :.5f strings. --- src/somd2/runner/_base.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/somd2/runner/_base.py b/src/somd2/runner/_base.py index 1c650c9..b351054 100644 --- a/src/somd2/runner/_base.py +++ b/src/somd2/runner/_base.py @@ -1763,14 +1763,14 @@ def _checkpoint( "attrs": df.attrs, "somd2 version": __version__, "sire version": f"{_sire_version}+{_sire_revisionid}", - "lambda": str(lam), + "lambda": f"{lam:.5f}", "speed": speed, "temperature": str(self._config.temperature.value()), } # Add the lambda gradient if available. if lambda_grad is not None: - metadata["lambda_grad"] = lambda_grad + metadata["lambda_grad"] = [f"{v:.5f}" for v in lambda_grad] if is_final_block: # Save the end-state GCMC topologies for trajectory analysis and visualisation.