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DingyangLyu
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add-vasp

Configure VASP access for MatClaw on local or SSH HPC systems.

85|23|Updated Mar 7, 2026
Search Tags:#automation#configuration#container#ssh#hpc#pymatgen#vasp
One-click install
npx skills add https://github.com/DingyangLyu/MatClaw --skill add-vasp
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: add-vasp
Source: https://github.com/DingyangLyu/MatClaw/tree/main/.claude/skills/add-vasp
Command: npx skills add https://github.com/DingyangLyu/MatClaw --skill add-vasp

SYSTEM DOCUMENTATION & REQUIREMENTS

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.

Frequently Asked Questions about add-vasp

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I configure VASP access for automated simulations on an HPC cluster?▼

To configure VASP access, you provide SSH host, user, key path, VASP binary, POTCAR directory, and scheduler settings so the agent can write ~/.vasp-remote/config.json and validate remote job execution.

Can I run VASP calculations locally without an HPC cluster?▼

Yes, you can run VASP calculations locally by configuring local VASP binaries and POTCAR mounts into the container for direct mpirun execution without needing SSH access to a remote cluster.

How does the container integration handle SSH keys and POTCAR files for VASP jobs?▼

Container integration mounts SSH keys, VASP binaries, and POTCAR libraries into the MatClaw container and updates container-runner to expose those mounts for automated job submission and retrieval.

What do I need to set up before automating VASP job submission and monitoring?▼

You need either SSH access to an HPC cluster with VASP installed or a local VASP installation, along with valid SSH keys, POTCAR files, and scheduler queue settings to configure access.

Does this VASP automation tool work with slurm and PBS schedulers?▼

Yes, the tool supports both slurm and PBS schedulers by collecting scheduler and queue settings during setup, allowing MatClaw to submit and monitor VASP jobs on your configured system.

Why is my VASP remote configuration not working after setup?▼

Common VASP remote configuration issues include SSH connectivity problems, incorrect file permissions, or missing mounts; the Skill provides validation tests and troubleshooting steps for SSH and permission fixes.

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