diff --git a/Minimum Working Exemple/run.py b/Minimum Working Exemple/run.py index 9042d0e4905312a8266949ed651a99b0ed3a780e..e78ee9e66b3da200982deec6dfaf81177e0d3c28 100644 --- a/Minimum Working Exemple/run.py +++ b/Minimum Working Exemple/run.py @@ -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)