LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 12:23:50 +01:00
Code Releases Activity

read mol geom from working dir

Browse Source
This commit is contained in:
Abdallah Ammar 2024-10-29 23:43:33 +01:00
parent 61288e474d
commit f2ead7138b
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
PyDuck.py
View File

@ -37,7 +37,7 @@ print_2e=args.print_2e
working_dir=args.working_dir
#Read molecule
f = open(QuAcK_dir + '/mol/' + xyz,'r')
f = open(working_dir+'/mol/'+xyz,'r')
lines = f.read().splitlines()
nbAt = int(lines.pop(0))
lines.pop(0)