From 78bd7d090ea473c3ffa9620837ce8794e8151454 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Fri, 15 Nov 2024 16:11:30 +0000 Subject: [PATCH] Fix indentation. --- python/BioSimSpace/FreeEnergy/_relative.py | 26 ++++++++++++---------- 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/python/BioSimSpace/FreeEnergy/_relative.py b/python/BioSimSpace/FreeEnergy/_relative.py index 7e9c4027..aafddf3e 100644 --- a/python/BioSimSpace/FreeEnergy/_relative.py +++ b/python/BioSimSpace/FreeEnergy/_relative.py @@ -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 = [] @@ -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: