Computational-chemistry-agent-skills dpdata-driver

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.

install

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/tools/dpdata-driver" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-dpdata-driver && rm -rf "$T"

manifest: tools/dpdata-driver/SKILL.md

source content

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.