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Fix indentation.
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lohedges committed Nov 15, 2024
1 parent c2876f0 commit 78bd7d0
Showing 1 changed file with 14 additions and 12 deletions.
26 changes: 14 additions & 12 deletions python/BioSimSpace/FreeEnergy/_relative.py
Original file line number Diff line number Diff line change
Expand Up @@ -1522,12 +1522,13 @@ def _analyse_gromacs(work_dir=None, estimator="MBAR", method="alchemlyb", **kwar
for part in file.parts:
if "lambda" in part:
lambdas.append(float(part.split("_")[-1]))
if len(lambdas) == 0:
raise ValueError(
"No lambda windows were detected from the output directory names! "
"Ensure that the directory being analysed contains sub-directories"
"name e.g `lambda_0`, `lambda_1` containing the output files."
)

if len(lambdas) == 0:
raise ValueError(
"No lambda windows were detected from the output directory names! "
"Ensure that the directory being analysed contains sub-directories"
"name e.g `lambda_0`, `lambda_1` containing the output files."
)

# Find the temperature at each lambda window
temperatures = []
Expand Down Expand Up @@ -1697,12 +1698,13 @@ def _analyse_somd(work_dir=None, estimator="MBAR", method="alchemlyb", **kwargs)
for part in file.parts:
if "lambda" in part:
lambdas.append(float(part.split("_")[-1]))
if len(lambdas) == 0:
raise ValueError(
"No lambda windows were detected from the output directory names! "
"Ensure that the directory being analysed contains sub-directories"
"name e.g `lambda_0`, `lambda_1` containing the output files."
)

if len(lambdas) == 0:
raise ValueError(
"No lambda windows were detected from the output directory names! "
"Ensure that the directory being analysed contains sub-directories"
"name e.g `lambda_0`, `lambda_1` containing the output files."
)

temperatures = []
for file in files:
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