Merge pull request #30 from molssi-seamm/dev

Fixed bug with non-integer cores per atom.
molssi-seamm · Feb 17, 2023 · 76c2f9d · 76c2f9d
2 parents abc23fb + 818a051
commit 76c2f9d
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -2,6 +2,8 @@
 History
 =======
 
+2023.2.17.1 -- Fixed Linux bug with thread limit
+
 2023.2.17 -- Limiting number of threads
     * By default DFTB+ can try to use all the cores on a larger machine, which can be
       inneficient for smaller systems. This changes limits DFTB+ to 1 core per 500

diff --git a/dftbplus_step/base.py b/dftbplus_step/base.py
@@ -684,7 +684,7 @@ def run(self, current_input):
 
         if options["use_openmp"]:
             n_atoms = configuration.n_atoms
-            n_atoms_per_core = options["natoms_per_core"]
+            n_atoms_per_core = int(options["natoms_per_core"])
             n_threads = int(round(n_atoms / n_atoms_per_core))
             if n_threads > n_cores:
                 n_threads = n_cores