MatClaw: Skill for Claude Code

Add VASP Integration

This skill configures VASP access for MatClaw. VASP is proprietary and cannot be bundled in the container, so we connect to your existing VASP installation — either on a remote HPC cluster (via SSH) or on the local host (via volume mount).

Phase 1: Pre-flight

Check if already configured

ls ~/.vasp-remote/config.json 2>/dev/null

If config exists, show it with vasp-remote config and ask the user if they want to reconfigure.

Ask the user

Use AskUserQuestion to determine the setup mode:

How is VASP available to you?

1. Remote HPC cluster — I have SSH access to a cluster with VASP installed (most common)
2. Local installation — VASP is installed on this machine
3. I don't have VASP — Skip this, use QE and MACE instead

If option 3, tell the user that all 213 computation skills already work without VASP (Method A: MACE for fast screening, Method B: QE for DFT accuracy). Exit.

Phase 2: SSH Cluster Setup

Collect cluster details

Ask the user for:

Field	Example	Required
SSH host	login.hpc.example.edu	Yes
SSH user	jdoe	Yes
SSH key path (on host)	~/.ssh/id_rsa	Yes (or use default)
VASP binary path on cluster	/opt/vasp/6.4.3/bin/vasp_std	Yes
POTCAR directory on cluster	/opt/vasp/potpaw_PBE	No (agent generates POTCAR)
Scratch/work directory	/scratch/jdoe/vasp-jobs	Yes
Scheduler type	slurm or pbs	Yes
Default queue/partition	normal	No
Default number of cores	16	No (default: 16)
Default walltime	24:00:00	No (default: 24:00:00)
Modules to load	vasp/6.4.3 intel/2024	No

Write configuration

mkdir -p ~/.vasp-remote
cat > ~/.vasp-remote/config.json << 'JSONEOF'
{
  "mode": "ssh",
  "ssh": {
    "host": "<HOST>",
    "user": "<USER>",
    "key": "<KEY_PATH>",
    "vasp_bin": "<VASP_BIN>",
    "potcar_dir": "<POTCAR_DIR>",
    "work_dir": "<WORK_DIR>",
    "scheduler": "<slurm|pbs>",
    "queue": "<QUEUE>",
    "nprocs": <NPROCS>,
    "walltime": "<WALLTIME>",
    "modules": "<MODULES>"
  }
}
JSONEOF