This repository includes a few sample scripts for review by hiring managers or selection committee. Please consider these as samples that I can share outside my group; these are just to give an idea and are not true indicator of my expertise in programming langugaes.
Study-specific (major) tools that I developed cannot be included here as those are only for internal use.
4_layer_born-effective_calculation.py: This script parses ouput porduced by VASP and calculates born-effective charges for any 4 layer superlattice.
lautrec_to_poscar_cif.py: This script parses the lautrec output files and generates VASP readable coordinate files. It also converts the vasp cordinate files into cif format for vizulization with VESTA.
pol_vasp.py: Parse VASP output and calculate polarization using theory of polarization.
This small library convolutes the XAS spectra produced from experiments and molecular dynamics calculations
Wrapper scripts in this direcotry performs following tasks
- Pre-process input files
- iteratively submits jobs on massively parallel clusters
- parses ouput
- post-processes outputs