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set default nproc to the number of logical CPUs the current process c…
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…an use
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njzjz authored Nov 15, 2023
1 parent 7bf3f2d commit bfe89ab
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion mddatasetbuilder/datasetbuilder.py
Original file line number Diff line number Diff line change
Expand Up @@ -125,7 +125,7 @@ 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
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