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1 parent dca175e commit 8d039b8Copy full SHA for 8d039b8
1 file changed
src/somd2/runner/_base.py
@@ -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),
+ "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
+ 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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