Make extended XYZ the default output format for .xyz files
This MR changes the default writer so that ase.io.write('filename.xyz', atoms)
outputs in extended XYZ format, which includes the unit cell, periodic boundary conditions, and other entries in atoms.info
in the comment line and entries in atoms.arrays
as wadditional columns in the .xyz
file.
Here's an example for an 8-atom cubic Si system
8
Lattice="5.44 0.0 0.0 0.0 5.44 0.0 0.0 0.0 5.44" Properties=species:S:1:pos:R:3 Time=0.0
Si 0.00000000 0.00000000 0.00000000
Si 1.36000000 1.36000000 1.36000000
Si 2.72000000 2.72000000 0.00000000
Si 4.08000000 4.08000000 1.36000000
Si 2.72000000 0.00000000 2.72000000
Si 4.08000000 1.36000000 4.08000000
Si 0.00000000 2.72000000 2.72000000
Si 1.36000000 4.08000000 4.08000000
See commit log entry for more details.