fix default nproc for macos and windows

tongzhugroup · Jan 5, 2024 · 260ec11 · 260ec11
1 parent 1954d5d
commit 260ec11
Showing 1 changed file with 8 additions and 1 deletion.
diff --git a/mddatasetbuilder/datasetbuilder.py b/mddatasetbuilder/datasetbuilder.py
@@ -124,7 +124,14 @@ def __init__(
         self.clusteratom = clusteratom if clusteratom else atomname
         self.atombondtype = []
         self.stepinterval = stepinterval
-        self.nproc = nproc if nproc else len(os.sched_getaffinity(0))
+        if nproc:
+            self.nproc = nproc
+        else:
+            try:
+                self.nproc = len(os.sched_getaffinity(0))
+            except AttributeError:
+                # macos and windows
+                self.nproc = os.cpu_count()
         self.cutoff = cutoff
         self.n_clusters = n_clusters
         self.n_each = n_each