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Parquet lambda_array metadata is no longer needed.
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python/BioSimSpace/FreeEnergy/_relative.py

Lines changed: 4 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -1064,19 +1064,16 @@ def _somd2_extract(parquet_file, T=None, estimator="MBAR"):
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lam = float(metadata["lambda"])
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except:
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raise ValueError("Parquet metadata does not contain 'lambda'.")
1067-
try:
1068-
lambda_array = metadata["lambda_array"]
1067+
if not is_mbar:
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try:
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lambda_grad = metadata["lambda_grad"]
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except:
1072-
lambda_grad = []
1073-
except:
1074-
raise ValueError("Parquet metadata does not contain 'lambda array'")
1075-
if not is_mbar:
1071+
raise ValueError("Parquet metadata does not contain 'lambda grad'")
1072+
else:
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try:
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lambda_grad = metadata["lambda_grad"]
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except:
1079-
raise ValueError("Parquet metadata does not contain 'lambda grad'")
1076+
lambda_grad = []
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# Make sure that the temperature is correct.
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if not T == temperature:

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