add-vasp

What problem does it solve?

This Skill configures access to a user's VASP installation so MatClaw can generate inputs, submit VASP jobs, and retrieve results automatically without manual container or cluster orchestration.

Core Features & Use Cases

• SSH cluster setup: Collects host, user, key path, vasp binary, POTCAR directory, scheduler and queue settings and writes a ~/.vasp-remote/config.json for remote execution.
• Local installation support: Configures local VASP binaries and POTCAR mounts into the container for direct mpirun execution.
• Container integration: Guides mounting SSH keys, VASP binaries, and POTCAR libraries into the MatClaw container and updating container-runner to expose those mounts.
• Validation & troubleshooting: Provides connectivity and container tests, common fixes for SSH and permissions, and removal instructions.
• Use case: A materials researcher with an HPC account can let MatClaw generate INCAR/POSCAR/KPOINTS, submit via slurm/pbs, and parse vasprun.xml with pymatgen.

Quick Start

Provide your SSH or local VASP details and let the agent write ~/.vasp-remote/config.json, mount the required keys or binaries into the container, rebuild the container, and run a test job to verify connectivity.