vpmdk 0.4.1

Run machine-learning potentials using VASP style inputs.

VPMDK

VPMDK (Vasp-Protocol Machine-learning Dynamics Kit) is an ASE-oriented layer for machine-learning interatomic potentials. Different MLP packages expose different calculator constructors, model-loading conventions, and optional features; VPMDK provides one place to absorb those differences and present a more uniform workflow around ase.Atoms.

On top of that core API, VPMDK also provides a VASP-compatible CLI for directory-based workflows. In practice it provides:

• a stable Python API for calculator construction, single-point runs, relaxations, MD, and charge-density prediction
• a compatibility CLI that reads POSCAR / INCAR / BCAR and writes VASP-like outputs such as OUTCAR, OSZICAR, CONTCAR, and vasprun.xml

Supported integrations include CHGNet, MACE, MatGL/M3GNet, SevenNet, FlashTP, Eqnorm, MatRIS, AlphaNet, HIENet, Nequix, NequIP, Allegro, ORB, UPET, TACE, EquFlash, FAIRChem, GRACE, DeePMD, MatterSim, and Matlantis, plus optional charge-density backends such as ChargE3Net, DeepDFT, and DeepCDP. Actual availability depends on which backend packages are installed in your environment.

Installation

Install the package itself:

pip install vpmdk

Or from a checkout:

pip install -e .

You also need at least one backend package for real calculations, for example:

pip install chgnet

More setup details:

• docs index: docs/README.md
• installation guide: docs/getting-started/installation.md
• backend reference: docs/reference/backends.md

Choose Your Entry Point

• Use the CLI if you want to run from VASP-style input directories and keep compatibility outputs.
• Use the Python API if you want filesystem-independent workflows around ase.Atoms.

CLI entry point:

vpmdk

Use --dir PATH only when you want to run against a calculation directory other than the current one.

Python API entry points:

• vpmdk.BackendConfig(...)
• vpmdk.get_calculator(...)
• vpmdk.single_point(...)
• vpmdk.relax(...)
• vpmdk.md(...)
• vpmdk.predict_charge_density(...)

Quick Start

CLI

Work in a calculation directory containing:

./
├── POSCAR
├── INCAR
└── BCAR

Minimal relaxation example:

INCAR

IBRION = 2
NSW = 200
EDIFFG = -0.02
ISIF = 3

BCAR

MLP=CHGNET
DEVICE=cpu

Run:

vpmdk

If you prefer launching from outside that directory, use vpmdk --dir ./calc_dir.

Python API

from ase.io import read
import vpmdk
import vpmdk.compat.vasp as vasp_compat

atoms = read("POSCAR")
backend = vpmdk.BackendConfig(mlp="CHGNET", device="cpu")

sp = vpmdk.single_point(atoms, backend)
relaxed = vpmdk.relax(atoms, backend, steps=200, fmax=0.02, relax_cell=True)
traj = vpmdk.md(
    atoms,
    backend,
    temperature=300,
    steps=100,
    timestep=1.0,
    thermostat="langevin",
)

charge = vpmdk.predict_charge_density(atoms, incar={"ENCUT": 520})
vasp_compat.write_chgcar("CHGCAR", atoms, charge.density, spin_density=charge.spin_density)

The public Python API does not write OUTCAR, OSZICAR, or vasprun.xml by default.

Documentation Map

• docs index: docs/README.md
• quick start: docs/getting-started/quickstart.md
• CLI workflows: docs/user-guide/cli-workflows.md
• Python API guide: docs/user-guide/python-api.md
• charge density and CHGCAR: docs/user-guide/charge-density.md
• API reference: docs/reference/api-reference.md
• INCAR reference: docs/reference/incar-tags.md
• BCAR reference: docs/reference/bcar-tags.md
• backend reference: docs/reference/backends.md
• architecture: docs/development/architecture.md
• backend environment notes: docs/development/backend-environments.md
• validation notes: docs/development/validation.md

Examples

Runnable examples live under examples/README.md.

Included examples:

• examples/relax_chgnet
• examples/md_mace
• examples/neb_nequip_vtst
• examples/api_chgnet
• examples/chgcar_charge3net
• examples/bader_chgcar_charge3net
• examples/uspex_9_4_4_si

Compatibility Notes

• POSCAR is required for standard runs.
• POTCAR is optional and can affect species reconciliation and some VASP-compatibility metadata.
• KPOINTS, WAVECAR, and existing CHGCAR files are ignored by the force-field calculation itself.
• If BCAR is omitted, VPMDK defaults to MLP=CHGNET.
• WRITE_CHGCAR=1 runs a separate charge-density prediction step after the main calculation.
• VTST-style NEB directory layouts (00, 01, ...) run through ASE NEB when NSW > 0 and IBRION > 0, including spring-coupled band forces, climbing images via LCLIMB, and VASP-like image/parent outputs. Dimer/Lanczos TS modes are not implemented.

License

VPMDK is distributed under the BSD 3-Clause License. See LICENSE for details.