HPC Tools

High-Performance Computing

• Linux-based simulation environments for computational materials science.
• Parallel workflows for VASP, Quantum ESPRESSO, LAMMPS, and related tools.
• Batch job preparation, monitoring, and output organization.
• Automation for high-throughput calculations and reproducible computational studies.

Practical Tools

• Shell scripting for simulation pipelines
• Python-based post-processing
• Job arrays and parameter sweeps
• Remote cluster workflows
• Data backup, transfer, and archiving practices