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Normalise lambda and lambda_values as :.5f strings #132

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Merged
lohedges merged 1 commit into from
Mar 25, 2026
Merged

Normalise lambda and lambda_values as :.5f strings #132

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4 changes: 2 additions & 2 deletions src/somd2/runner/_base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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.
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