#!/usr/bin/env python import aselite import numpy as np from sys import argv, exit if len(argv) < 3 or '-h' in argv: print "usage: xyz2con.py FILENAME BOXSIZE\n" exit(0) filename = argv[1] atoms = aselite.read_xyz(filename) atoms.positions -= np.min(atoms.positions) a = float(argv[2]) atoms.set_cell((a, a, a)) aselite.write_con(filename.replace('xyz', 'con'), atoms)
#!/usr/bin/env python import aselite import numpy as np from sys import argv, exit if len(argv) < 3 or '-h' in argv: print "usage: xyz2con.py FILENAME BOXSIZE\n" exit(0) filename = argv[1] atoms = aselite.read_xyz(filename) atoms.positions -= np.min(atoms.positions) a = float(argv[2]) atoms.set_cell((a,a,a)) aselite.write_con(filename.replace('xyz', 'con'), atoms)
#!/usr/bin/env python import sys import aselite if len(sys.argv) < 3: print 'usage: 2con.py IN OUT' print ' converts file IN of type POSCAR or xyz to con and saves it to OUT' print sys.exit(0) traj = aselite.read_any(sys.argv[1]) aselite.write_con(sys.argv[2], traj)