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read mol geom from working dir

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Abdallah Ammar 2024-10-29 23:43:33 +01:00
parent 61288e474d
commit f2ead7138b
1 changed files with 1 additions and 1 deletions
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PyDuck.py
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@ -37,7 +37,7 @@ print_2e=args.print_2e
working_dir=args.working_dir working_dir=args.working_dir
#Read molecule #Read molecule
f = open(QuAcK_dir + '/mol/' + xyz,'r') f = open(working_dir+'/mol/'+xyz,'r')
lines = f.read().splitlines() lines = f.read().splitlines()
nbAt = int(lines.pop(0)) nbAt = int(lines.pop(0))
lines.pop(0) lines.pop(0)