Update DV_creator.py

parent f990336b
......@@ -33,8 +33,8 @@ import linecache
import subprocess
import sys
#########################################################
num_lines = sum(1 for line in open('interstitial_geometry.xyz'))
num_atom = int(linecache.getline('interstitial_geometry.xyz',1))
num_lines = sum(1 for line in open('H_W_geometry.xyz'))
num_atom = int(linecache.getline('H_W_geometry.xyz',1))
print('checking xyz file')
num_lines = num_lines-2
if ( num_lines== num_atom):
......@@ -44,7 +44,7 @@ else:
##### computing descriptor vectors of damaged sample ####
print('computing standard descriptor vector')
# command line for hundreds to thousands of atoms
cmd = 'quip atoms_filename=interstitial_geometry.xyz descriptor_str="soap cutoff=3.0 l_max=4 n_max=4 atom_sigma=0.5 n_Z=2 Z={74 1} n_species=2 species_Z={74 1}" > vectors.dat'
cmd = 'quip atoms_filename=H_W_geometry.xyz descriptor_str="soap cutoff=3.0 l_max=4 n_max=4 atom_sigma=0.5 n_Z=2 Z={74 1} n_species=2 species_Z={74 1}" > vectors.dat'
#
subprocess.call(cmd,shell=True)
......
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