MatMec is a package for easily manipulating atoms for mechanics calculation in computational matirial science. Currently, only VASP form input and output are supported, you can read and write POSCAR type file by using read_from_poscar and write_to_poscar.
You can easily generate structures for calculation such as the Generalized Stacking Fault Energy(GSFE) by using the function move_Part implemented in class Latt, or ideal tensile and shear by uniaxial_tensile and moniclinic_shear.
Or generating a desired slab structure using the Slab class.
Read the trajectory of the AIMD results reported by VASP and plot it.
Using the SQS in util to generate a random occupied structure.
This is just a begginning of MatMec, a lot of function related to the mechanical properties will be updated soon.
Author: Yixuan Hu
E-mail: yixuanhu97@sjtu.edu.cn