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set default nproc to the number of logical CPUs the current process can use #191

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Nov 15, 2023
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3 changes: 1 addition & 2 deletions mddatasetbuilder/datasetbuilder.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down
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