Skip to content
Snippets Groups Projects
Commit 74306062 authored by BOULANGEOT Nathan's avatar BOULANGEOT Nathan
Browse files

Update run.py

parent 7c30f625
No related branches found
No related tags found
No related merge requests found
......@@ -19,8 +19,8 @@ from tool import *
if __name__ == '__main__':
#initialisation
atomseul='H' #atome adsorbed
poscar_file='/mnt/beegfs/gzc01/iht74/THESE/Ag/POSCAR' #slab with no adsorbate
data_folder='/mnt/beegfs/gzc01/iht74/THESE/Ag/H/data' #folder where decriptors are saved
poscar_file='POSCAR' #slab with no adsorbate
data_folder='.' #folder where decriptors are saved
train_file='train.traj'
atoms_train=Trajectory(train_file)
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment