Dpdata Driver Agent Skill

Use dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid). Use when working with dpdata Python API (not CLI) and you need driver-based energy/force prediction, plugin registration keys, or examples of using dpdata with ASE calculators or DeePMD models.

1k tokens

context cost

the whole folder, loaded on every use

files

instructions only

copies elsewhere

how many repositories repackaged it

118

stars on the repo

on the repository, not the skill itself

Install

one command, takes just this skill from the repository

npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver

The instruction itself

9 sections, as written by the author

dpdata-driver

Use dpdata “driver plugins” to label a dpdata.System (predict energies/forces/virials) and obtain a dpdata.LabeledSystem.

Key idea

A Driver converts an unlabeled System into a LabeledSystem by computing:
energies (required)
forces (optional but common)
virials (optional)

In dpdata, this is exposed as:

System.predict(*args, driver="dp", **kwargs) -> LabeledSystem

driver can be:

a string key (plugin name), e.g. "ase", "dp", "gaussian"
a Driver object, e.g. Driver.get_driver("ase")(...)

List supported driver keys (runtime)

When unsure what drivers exist in *this* dpdata version/env, query them at runtime:

import dpdata
from dpdata.driver import Driver

print(sorted(Driver.get_drivers().keys()))

import dpdata ensures built-in plugins are loaded before listing registered drivers.

In the current repo state, keys include:

ase
dp / deepmd / deepmd-kit
gaussian
sqm
hybrid

(Exact set depends on dpdata version and installed extras.)

Minimal workflow

import dpdata
from dpdata.system import System

sys = System("input.xyz", fmt="xyz")
ls = sys.predict(driver="ase", calculator=...)  # returns dpdata.LabeledSystem

Verify you got a labeled system

assert "energies" in ls.data
# optional:
# assert "forces" in ls.data
# assert "virials" in ls.data

Example: use the ASE driver with an ASE calculator (runnable)

This is the easiest *fully runnable* example because it doesn’t require external QM software.

Dependencies (recommended): declare script dependencies with uv inline metadata, then run with uv run.

# /// script
# requires-python = ">=3.8"
# dependencies = [
#   "dpdata",
#   "numpy",
#   "ase",
# ]
# ///

Script:

from pathlib import Path

import numpy as np
from ase.calculators.lj import LennardJones
from dpdata.system import System

# write a tiny molecule
Path("tmp.xyz").write_text("""2\n\nH 0 0 0\nH 0 0 0.74\n""")

sys = System("tmp.xyz", fmt="xyz")
ls = sys.predict(driver="ase", calculator=LennardJones())

print("energies", np.array(ls.data["energies"]))
print("forces shape", np.array(ls.data["forces"]).shape)
if "virials" in ls.data:
    print("virials shape", np.array(ls.data["virials"]).shape)
else:
    print("virials: <not provided by this driver/calculator>")

Example: pass a Driver object instead of a string

from ase.calculators.lj import LennardJones
from dpdata.driver import Driver
from dpdata.system import System

sys = System("tmp.xyz", fmt="xyz")
ase_driver = Driver.get_driver("ase")(calculator=LennardJones())
ls = sys.predict(driver=ase_driver)

Hybrid driver

Use driver="hybrid" to sum energies/forces/virials from multiple drivers.

The HybridDriver accepts drivers=[ ... ] where each item is either:

a Driver instance
a dict like {"type": "sqm", ...} (type is the driver key)

Example (structure only; may require external executables):

from dpdata.driver import Driver

hyb = Driver.get_driver("hybrid")(
    drivers=[
        {"type": "sqm", "qm_theory": "DFTB3"},
        {"type": "dp", "dp": "frozen_model.pb"},
    ]
)
# ls = sys.predict(driver=hyb)

Notes / gotchas

Many drivers require extra dependencies or external programs:
dp requires deepmd-kit + a model file
gaussian requires Gaussian and a valid executable (default g16)
sqm requires AmberTools sqm
If you just need file format conversion, use the existing dpdata CLI skill instead.

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How to use it

Copy the folder

Take jinzhezenggroup/dpdata-driver from the repository into ~/.claude/skills for personal use, or into .claude/skills inside a project.

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