VASP-ASE Interface

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

Features

• Full VASP Parameter Support: All VASP parameters via keyword arguments

• Automatic Input/Output: Generate inputs, parse outputs automatically

• Pluggable Runners: Local, SLURM, Kubernetes execution backends

• Non-blocking Execution: Exception-based job status signaling

• Workflow Integration: Prefect, Dask, Parsl, Covalent support

• Parameter Presets: Common setups for VdW, DFT+U, HSE06, etc.

• Recipe System: Reusable calculation patterns (quacc-style)

Quick Example

from ase.build import bulk
from vasp import Vasp

# Create silicon structure
atoms = bulk('Si', 'diamond', a=5.43)

# Run VASP calculation
calc = Vasp(
    atoms=atoms,
    xc='PBE',
    encut=400,
    kpts=(8, 8, 8),
)

energy = calc.potential_energy
print(f"Energy: {energy:.3f} eV")

Installation

pip install vasp-ase

For development:

git clone https://github.com/jkitchin/vasp.git
cd vasp
pip install -e ".[dev]"

Documentation

Tutorials

• Beginner Tutorials
• Intermediate Tutorials
• Advanced Tutorials

User Guide

• Calculator
• Parameters
• Runners
• Recipes
• Analysis
• Claude Code Integration

API Reference

• vasp module
• vasp.runners module
• vasp.recipes module
• vasp.parameters module

Development

• Contributing
• Changelog

License

GPL-3.0-or-later