Research Coding
- Python scripts for data extraction, plotting, post-processing, and workflow automation.
- Linux shell scripting for high-throughput calculations and file management.
- Custom analysis routines for electronic structure, molecular dynamics, and materials descriptors.
- Reproducible research workflows for preparing inputs, tracking outputs, and organizing simulation data.
Areas of Use
- VASP and Quantum ESPRESSO post-processing
- LAMMPS trajectory analysis
- Ab-initio non-adiabatic molecular dynamics (NAMD) data analysis
- Optical absorption and electronic property analysis
- Batch preparation for parameter studies
- Publication-quality plots and data tables
