soft:siman:bug_report
1. POSCAR comments
Error reading a POSCAR file with comments.
Input:
a) POSCAR
O atom in a box
1.0 ! universal scaling parameters
8.0 0.0 0.0 ! lattice vector a(1)
0.0 8.0 0.0 ! lattice vector a(2)
0.0 0.0 8.0 ! lattice vector a(3)
1 ! number of atoms
cart ! positions in cartesian coordinates
0 0 0
b) st = smart_structure_read('example_O/wrong_POSCAR')
Output:
ValueError: invalid literal for int() with base 10: '!'
soft/siman/bug_report.txt · Last modified: 2025/02/18 12:46 by i.kraev