Commit 11d09b00 authored by Francisco Javier Dominguez Gutierrez's avatar Francisco Javier Dominguez Gutierrez
Browse files

Update DV_creator.py

parent ee387d5d
......@@ -44,7 +44,8 @@ else:
##### computing descriptor vectors of damaged sample ####
print('computing standard descriptor vector')
# command line for hundreds to thousands of atoms
cmd = 'quip atoms_filename=fe_box.xyz descriptor_str="soap cutoff=2.75 l_max=4 n_max=4 atom_sigma=0.5 n_Z=1 Z={26} n_species=1 species_Z={26}" > vectors.dat'
#please modify the file name for the geometry of the standard point defect
cmd = 'quip atoms_filename=bcc_geometry.xyz descriptor_str="soap cutoff=2.75 l_max=4 n_max=4 atom_sigma=0.5 n_Z=1 Z={26} n_species=1 species_Z={26}" > vectors.dat'
#
subprocess.call(cmd,shell=True)
......
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