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VASP-ASE Interface

A modern Python interface for VASP (Vienna Ab initio Simulation Package) through ASE (Atomic Simulation Environment).

Project Structure

vasp/
├── vasp/                    # Main package
│   ├── __init__.py          # Vasp calculator class
│   ├── parameters.py        # Parameter presets (VdW, DFT+U, HSE06, etc.)
│   ├── runners/             # Execution backends
│   │   ├── local.py         # LocalRunner for direct execution
│   │   ├── interactive.py   # InteractiveRunner for persistent VASP
│   │   ├── socket_io.py     # Socket server/client (i-PI protocol)
│   │   ├── slurm.py         # SLURM cluster runner
│   │   └── kubernetes.py    # Kubernetes runner
│   ├── recipes/             # Workflow recipes (quacc-style)
│   │   ├── core.py          # static_job, relax_job, double_relax_flow
│   │   ├── slabs.py         # Surface calculation recipes
│   │   ├── phonons.py       # Phonon calculation recipes
│   │   └── decorators.py    # @job, @flow, @subflow decorators
│   ├── database/            # Vector database for embeddings
│   └── tests/               # Test suite
├── docs/                    # Jupyter Book documentation
│   └── tutorials/           # 21 progressive tutorial notebooks
└── .claude/                 # Claude Code configuration

Key Files

  • vasp/__init__.py - Main Vasp calculator class
  • vasp/parameters.py - Preset functions: get_vdw_params(), get_ldau_params(), get_hybrid_params()
  • vasp/runners/ - Execution backends: LocalRunner, InteractiveRunner, SocketServer, SlurmRunner
  • vasp/recipes/core.py - static_job, relax_job, double_relax_flow
  • vasp/database/ - Vector database with per-atom embeddings

Development Commands

# Run tests
pytest

# Run tests with coverage
pytest --cov=vasp

# Build documentation
jupyter-book build docs

# Lint code
ruff check .

VASP Parameter Quick Reference

Common Parameters

  • xc - Exchange-correlation: 'PBE', 'LDA', 'PW91'
  • encut - Plane-wave cutoff (eV)
  • kpts - K-point mesh: (8, 8, 8) or path for bands
  • ismear - Smearing: -5 (tetrahedron), 0 (Gaussian), 1 (MP)
  • sigma - Smearing width (eV)

Relaxation

  • ibrion - Optimizer: 1 (quasi-Newton), 2 (CG)
  • isif - What to relax: 2 (ions), 3 (ions+cell)
  • nsw - Max ionic steps
  • ediffg - Force convergence (negative = forces in eV/Å)

Spin/Magnetism

  • ispin - 1 (non-spin), 2 (spin-polarized)
  • magmom - Initial magnetic moments

DFT+U

  • Use get_ldau_params(['Fe', 'O'], {'Fe': HubbardU(u=4.0)})

Hybrid Functionals

  • Use get_hybrid_params('hse06')

Van der Waals

  • Use get_vdw_params('d3bj') for D3-BJ correction

Tutorial Progression

  1. Beginner (01-05): Energy, convergence, relaxation, EOS, DOS
  2. Intermediate (06-10): Bands, magnetism, surfaces, adsorption, reactions
  3. Advanced (11-20): Phonons, DFT+U, HSE06, vdW, workflows, NEB, vibrations, visualization, pseudopotentials, interactive mode

Code Style

  • Use type hints
  • Follow existing patterns in the codebase
  • Add tests for new features
  • Update documentation for user-facing changes

Testing

Tests use MockRunner to run without VASP:

from vasp.runners import MockRunner, MockResults

mock = MockResults(energy=-10.5, forces=np.zeros((2, 3)))
runner = MockRunner(results=mock)
calc = Vasp(atoms=atoms, runner=runner, ...)

Claude Code Integration

Global Installation

Install Claude Code skills globally (works from any project):

vasp-claude install    # Install skills
vasp-claude status     # Check installation
vasp-claude uninstall  # Remove skills

Project Commands

Use these slash commands when working in this repository:

Command Description
/docs Open documentation
/examples List all examples
/tutorial <n> View tutorial n (1-16)
/test Run test suite
/new-example Create new example
/architecture Review codebase
/lint Run code quality checks
/build-docs Build Jupyter Book
/status Project status

Job Monitoring Commands

Command Description
/watch-job <dir> Monitor VASP job status
/fix-job <dir> Diagnose and fix failed job
/vasp-help <topic> Parameter reference

Global Commands (after vasp-claude install)

These work from any project:

Command Description
/vasp-help <topic> VASP parameter help
/vasp-watch-job <dir> Monitor running job
/vasp-fix-job <dir> Auto-fix failed job
/vasp-examples List tutorials
/vasp-tutorial <n> View tutorial

Skills

Claude automatically uses these skills:

  • vasp - General VASP calculation help
  • job-watcher - Job monitoring and troubleshooting
  • troubleshoot - Error diagnosis and fixes