This script converts the xyz format files into POSCAR for VASP calculation
Download it and move it to the bin file
chmod u+x ~/bin/get_POSCAR.py
To use it:
get_POSCAR.py XXX.xyz POSCAR
Note: 1 The script read the second line to get the box parameters of the structure
2 If there are no parameters, it will ask you to type by hand
3 if you do not want to type by hand, press anykey and it will use the default values of 40 x 40 x 40 #MaxNevo Edit Notes I could not get this script to run when I needed it. I have made a seris of changes the include:
Fixes: 1 Print for the error text of lattice missing (old python implemnetation I think)
2 Some of the functions didn't call the open file as a global variable, but I decided to jsut pass the file path into those functions
3 Changed indexing varialbes for loops to help avoid confusion
New Features: 1 Looping for all of the .xyz files in the scripts current repository (get_XYZ_files())
2 Prompt to ask the user if they want to add a tag to all of the converted files. USE get_POSCAR_MNedits_v2_NO_INPUT TO NOT BE PROMPTED FOR TAGGING