From 88beaf94803301941979bce17982cb4412b1e0ee Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 25 May 2024 18:37:05 -0400 Subject: [PATCH] fix: type of ncpus should be int Signed-off-by: Jinzhe Zeng --- mddatasetbuilder/qmcalc.py | 1 + 1 file changed, 1 insertion(+) diff --git a/mddatasetbuilder/qmcalc.py b/mddatasetbuilder/qmcalc.py index a5eaa8e..ab9c540 100644 --- a/mddatasetbuilder/qmcalc.py +++ b/mddatasetbuilder/qmcalc.py @@ -30,6 +30,7 @@ def _commandline(): "--ncpus", help="Number of CPU cores used, if not set, all CPU cores are used", default=None, + type=int, ) args = parser.parse_args() qmcalc(gjfdir=args.dir, command=args.command)