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Normalise lambda and lambda_values as :.5f strings.
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Lines changed: 2 additions & 2 deletions

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src/somd2/runner/_base.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1763,14 +1763,14 @@ def _checkpoint(
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"attrs": df.attrs,
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"somd2 version": __version__,
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"sire version": f"{_sire_version}+{_sire_revisionid}",
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"lambda": str(lam),
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"lambda": f"{lam:.5f}",
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"speed": speed,
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"temperature": str(self._config.temperature.value()),
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}
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# Add the lambda gradient if available.
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if lambda_grad is not None:
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metadata["lambda_grad"] = lambda_grad
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metadata["lambda_grad"] = [f"{v:.5f}" for v in lambda_grad]
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if is_final_block:
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# Save the end-state GCMC topologies for trajectory analysis and visualisation.

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