vasp-ase 2.0.0

Modern ASE calculator interface for VASP with workflow integration

VASP-ASE Interface

⚠️ ALPHA SOFTWARE: This project is under active development and not ready for production use. APIs may change without notice. This notice will be removed when the project reaches stable release.

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

Features

• Modern Calculator: Clean ASE-compatible interface with type hints
• Parameter Presets: Built-in support for DFT+U, hybrid functionals, van der Waals, spin-orbit coupling
• Multiple Runners: Local, SLURM, Kubernetes execution backends
• Workflow Recipes: quacc-style @job and @flow decorators for complex workflows
• Analysis Tools: DOS, band structure, Bader charges, and more

Installation

pip install vasp-ase

For development:

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

Quick Start

from ase.build import bulk
from vasp import Vasp

# Create atoms
atoms = bulk('Cu', 'fcc', a=3.6)

# Run calculation
calc = Vasp(
    atoms=atoms,
    xc='PBE',
    encut=400,
    kpts=(8, 8, 8),
    directory='cu-bulk'
)

energy = atoms.get_potential_energy()
print(f"Energy: {energy:.3f} eV")

Parameter Presets

from vasp.parameters import get_vdw_params, get_ldau_params, get_hybrid_params

# Van der Waals (D3-BJ)
vdw = get_vdw_params('d3bj')

# DFT+U for transition metals
ldau = get_ldau_params(['Fe', 'O'], {'Fe': {'U': 4.0, 'J': 0.0}})

# Hybrid functionals
hse = get_hybrid_params('hse06')

Workflow Recipes

from vasp.recipes.core import static_job, relax_job, double_relax_flow

# Single relaxation
result = relax_job(atoms, kpts=(4, 4, 4))

# Double relaxation workflow
result = double_relax_flow(atoms)

Runners

from vasp.runners import LocalRunner, SlurmRunner

# Local execution
runner = LocalRunner(vasp_command='mpirun -np 4 vasp_std')

# SLURM cluster
runner = SlurmRunner(
    partition='compute',
    nodes=2,
    ntasks_per_node=24,
    time='2:00:00'
)

Tutorials

The docs/tutorials/ directory contains 21 progressive tutorials as Jupyter notebooks:

1. Beginner (01-05): Energy, convergence, relaxation, EOS, DOS
2. Intermediate (06-10): Bands, magnetism, surfaces, adsorption, reactions
3. Advanced (11-21): Phonons, DFT+U, HSE06, vdW, workflows, NEB, vibrations, visualization, pseudopotentials, interactive mode, cluster expansion

Run tutorials with:

make tutorial T=01    # Run a single tutorial
make tutorials        # Run all tutorials

Claude Code Integration

Install global Claude Code skills for VASP assistance:

pip install vasp-ase
vasp-claude install

Then use commands like /vasp-help, /vasp-watch-job, /vasp-fix-job from any project.

Documentation

Full documentation available at https://kitchingroup.cheme.cmu.edu/vasp/

Related Projects

This project is part of a growing ecosystem of LLM agents for atomistic simulation:

Project	Description	Reference
DREAMS	Multi-agent DFT simulation framework	Wang & Viswanathan, 2025
AtomAgents	Physics-aware alloy design with LAMMPS	Ghafarollahi & Buehler, 2025
LangSim	LLM interface for atomistic simulation with pyiron	Janssen, 2024
El Agente	Autonomous quantum chemistry workflows	Zou & Aspuru-Guzik, 2025

See references.bib for full citations.

License

MIT License - see LICENSE for details.

Contributing

Contributions welcome! Please read the contributing guidelines and submit pull requests.

Citation

If you use this package, please cite:

• VASP: https://www.vasp.at/
• ASE: https://wiki.fysik.dtu.dk/ase/