From 8494ba918c0e2054f0590aff1e69087cd1a8b2d8 Mon Sep 17 00:00:00 2001 From: lmseidler Date: Fri, 17 Jan 2025 11:20:51 +0100 Subject: [PATCH] pre-commit --- src/mindlessgen/generator/main.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/mindlessgen/generator/main.py b/src/mindlessgen/generator/main.py index e3ac1a5..d2d907a 100644 --- a/src/mindlessgen/generator/main.py +++ b/src/mindlessgen/generator/main.py @@ -96,11 +96,15 @@ def generator(config: ConfigManager) -> tuple[list[Molecule], int]: exitcode = 0 optimized_molecules: list[Molecule] = [] - # Assert that parallel configuration is valid + # Assert that parallel configuration is valid if num_cores < config.refine.ncores: - raise RuntimeError(f"Number of cores ({num_cores}) is too low to run refinement using {config.refine.ncores}.") + raise RuntimeError( + f"Number of cores ({num_cores}) is too low to run refinement using {config.refine.ncores}." + ) if config.general.postprocess and num_cores < config.postprocess.ncores: - raise RuntimeError(f"Number of cores ({num_cores}) is too low to run post-processing using {config.postprocess.ncores}.") + raise RuntimeError( + f"Number of cores ({num_cores}) is too low to run post-processing using {config.postprocess.ncores}." + ) # Initialize parallel blocks here blocks = setup_blocks(