Claude Code Integration

Claude Code Integration#

❌ ✅ Claude Code Generated

This guide was generated by Claude Code and has not yet been human-verified. Remove the ❌ after review.

The vasp-ase package includes deep integration with Claude Code, Anthropic’s AI coding assistant.

Installation#

After installing vasp-ase, install the Claude Code skills globally:

vasp-claude install

This makes Claude aware of VASP-ASE in any project you work on.

What Gets Installed#

Skills (~/.claude/skills/):

  • vasp.md - Main VASP knowledge and code patterns

  • job-watcher.md - Job monitoring and troubleshooting

  • troubleshoot.md - Common error diagnosis

Commands (~/.claude/commands/):

  • /vasp-help <topic> - Parameter reference

  • /vasp-watch-job <dir> - Monitor running job

  • /vasp-fix-job <dir> - Diagnose and fix failed job

  • /vasp-examples - List tutorials

  • /vasp-tutorial <n> - View specific tutorial

  • /vasp-docs - Documentation access

Check Status#

vasp-claude status

Uninstall#

vasp-claude uninstall

Using Claude for VASP#

Once installed, Claude automatically helps with VASP when you ask. Examples:

Ask About Parameters#

User: What's the difference between ISMEAR 0 and -5?

Claude: ISMEAR controls the smearing method:
- ISMEAR=0: Gaussian smearing, good for molecules and insulators
- ISMEAR=-5: Tetrahedron method, most accurate for DOS but requires ≥4 k-points
...

Get Code Help#

User: How do I run a DOS calculation?

Claude: Here's how to calculate DOS with vasp-ase:

from ase.build import bulk
from vasp import Vasp

# Step 1: SCF calculation
atoms = bulk('Si')
calc_scf = Vasp(
    atoms=atoms,
    xc='PBE',
    encut=400,
    kpts=(8, 8, 8),
    lcharg=True,
)
...

Troubleshooting#

User: My VASP job shows ZBRENT error

Claude: ZBRENT indicates electronic convergence failure. Try:
1. Increase NELM: nelm=200
2. Use different algorithm: algo='VeryFast'
3. Adjust mixing: amix=0.1, bmix=0.01
...

Job Monitoring#

Watch a Running Job#

User: /vasp-watch-job /scratch/my_calc

Claude: Checking job in /scratch/my_calc...

Status: RUNNING
Current step: Ionic step 15 of 100
Last energy: -245.3421 eV
Time per step: ~45 seconds
Estimated completion: ~1 hour

Fix a Failed Job#

User: /vasp-fix-job /scratch/failed_calc

Claude: Analyzing failed job...

Diagnosis: Electronic convergence failed (ZBRENT error)
- NELM reached maximum (60 steps)
- Energy oscillating, not converging

Suggested fixes:
  ALGO: Normal → VeryFast
  NELM: 60 → 200
  AMIX: 0.2 → 0.1
  BMIX: 0.1 → 0.01

CONTCAR found - will restart from last geometry.

Apply fixes and restart? [y/n]

Project-Specific Setup#

When working in the vasp-ase repository, additional commands are available:

Command

Description

/docs

Open documentation

/examples

List all examples

/tutorial <n>

View tutorial n

/test

Run tests

/new-example

Create new example

/architecture

Review codebase

/lint

Run code quality checks

/build-docs

Build Jupyter Book

Skills Reference#

VASP Calculation Skill#

Claude knows how to:

  • Create structures with ASE

  • Set up VASP calculators

  • Use parameter presets (VdW, DFT+U, HSE06)

  • Run calculations with different runners

  • Parse results

Troubleshooting Skill#

Claude can diagnose:

  • Electronic convergence issues

  • Ionic convergence problems

  • Memory errors

  • Magnetic convergence

  • K-point and smearing issues

Job Watcher Skill#

Claude can:

  • Check job status (running/completed/failed)

  • Analyze OUTCAR for errors

  • Suggest parameter fixes

  • Restart from CONTCAR

  • Set up continuous monitoring

Best Practices#

  1. Be specific: “Calculate the band gap of Si with HSE06” is better than “run a calculation”

  2. Provide context: Share error messages, OUTCAR snippets, or current parameters

  3. Use commands: /vasp-help encut is faster than asking “what is ENCUT?”

  4. Let Claude watch jobs: Ask Claude to monitor long-running calculations

  5. Review fixes: Always review Claude’s suggested fixes before applying

Extending#

You can add custom skills and commands in your project’s .claude/ directory:

my_project/.claude/
├── commands/
│   └── my-workflow.md
└── skills/
    └── my-material.md

See the Claude Code documentation for details.

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