Code
Project-wise pre-processing and post-processing tools and workflow automation scripts for computational simulation are listed here. All my code repositories can be found on my GitHub page.
VaspWorks
A Python/Bash workflow framework automating VASP simulation inputs — structure relaxation, DOS, band structure, selective dynamics, and NEB.
View repository →VestaPy
Python automation for VESTA visualization — atom/bond colors, lengths, and sizes.
View repository →RxnPy
Reaction energetics toolkit with a polysulfide adsorption structure generator and energy analysis.
View repository →VASP Pre_Post_Processing Tools
DOS and band structure plotting, molecular dynamics analysis, and file archiving utilities for VASP.
View repository →Gaussian Tools
Input file generation and output quantity extraction for Gaussian calculations.
View repository →