parallelization block fixed setup using mincores = max(...) instead o…

…f min(...)
grimme-lab · Jan 30, 2025 · a3a6fed · a3a6fed
1 parent f520845
commit a3a6fed
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/src/mindlessgen/generator/main.py b/src/mindlessgen/generator/main.py
@@ -124,7 +124,7 @@ def generator(config: ConfigManager) -> tuple[list[Molecule], int]:
     blocks = setup_blocks(
         num_cores,
         config.general.num_molecules,
-        min(config.refine.ncores, config.postprocess.ncores),
+        max(config.refine.ncores, config.postprocess.ncores),
     )
     blocks.sort(key=lambda x: x.ncores)
 

diff --git a/src/mindlessgen/prog/parallel.py b/src/mindlessgen/prog/parallel.py
@@ -47,7 +47,7 @@ def setup_blocks(ncores: int, num_molecules: int, mincores: int) -> list[Block]:
     # Maximum and minimum number of parallel processes possible
     maxcores = ncores
     maxprocs = max(1, ncores // mincores)
-    minprocs = max(1, ncores // maxcores)
+    minprocs = 1
 
     # Distribute number of molecules among blocks
     # First (if possible) create the maximum number of parallel blocks (maxprocs) and distribute as many molecules as possible