Merge pull request #62 from nlesc-nano/dev

run fast sigma using a single Core
nlesc-nano · Mar 12, 2021 · cd31a7e · cd31a7e
2 parents f189f6c + 1cfc4c6
commit cd31a7e
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/flamingo/cat_interface.py b/flamingo/cat_interface.py
@@ -254,7 +254,7 @@ def compute_cosmo_rs(
     """
     try:
         with tempfile.TemporaryDirectory(prefix="cosmo_rs_", dir=workdir) as output_dir:
-            rs = run_fast_sigma(molecules.smiles, solvents, output_dir=output_dir, return_df=True)
+            rs = run_fast_sigma(molecules.smiles, solvents, output_dir=output_dir, return_df=True, processes=1)
             molecules = pd.merge(molecules, rs, left_on="smiles", right_index=True)
     except RuntimeError:
         pass