Scripts
Here you can find all scripts uploaded to the wiki. Download by clicking on the file name.
We now have a GitLab group where we share scripts. See GitLab projects on this wiki for more.
view_car.py
A python script with routines for visualizing Materials Studio .car- or arc-files.
Requires python, numpy and ASE.
Also contains functions for reading and writing car-files to ASE.
Use in terminal:
python view_car.py car_or_arc_file
or:
python view_car.py
Download here.
construct_cell.py
A python script that returns three cell vectors from three lattice parameters and three angles.
Requires python and numpy.
Use in python:
cell = construct_cell(a,b,c,alpha,beta,gamma)
Download here.
correct_jumping_vasp.py
Script for moving back periodic jumping atoms in VASP.
Usage: python correct_jumping_vasp.py trajectory.fileformat
Download here.