From 1954d5de1a1ce3450b84a5fcbb85c49a156a6962 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Wed, 15 Nov 2023 18:24:22 -0500
Subject: [PATCH] set default nproc to the number of logical CPUs the current
 process can use (#191)

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
---
 mddatasetbuilder/datasetbuilder.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/mddatasetbuilder/datasetbuilder.py b/mddatasetbuilder/datasetbuilder.py
index 65d7c57..5b6d320 100644
--- a/mddatasetbuilder/datasetbuilder.py
+++ b/mddatasetbuilder/datasetbuilder.py
@@ -21,7 +21,6 @@
 import tempfile
 import time
 from collections import Counter, defaultdict
-from multiprocessing import cpu_count
 
 import numpy as np
 from ase.data import atomic_numbers
@@ -125,7 +124,7 @@ def __init__(
         self.clusteratom = clusteratom if clusteratom else atomname
         self.atombondtype = []
         self.stepinterval = stepinterval
-        self.nproc = nproc if nproc else cpu_count()
+        self.nproc = nproc if nproc else len(os.sched_getaffinity(0))
         self.cutoff = cutoff
         self.n_clusters = n_clusters
         self.n_each = n_each