Minimize geometries with dpdata minimizer plugins via System.minimize(), including how minimizers relate to drivers (ASEMinimizer needs a dpdata Driver) and how to list supported minimizers (ase/sqm). Use when doing geometry optimization/minimization through dpdata Python API.
Use dpdata “minimizer plugins” to optimize/minimize geometry and return a dpdata.LabeledSystem.
System.minimize(*args, minimizer: str|Minimizer, **kwargs) -> LabeledSystem
from dpdata.driver import Minimizer
print(sorted(Minimizer.get_minimizers().keys()))
In the current dpdata repo, minimizer keys include:
asesqmSome minimizers require a dpdata Driver object.
Example: ASEMinimizer takes a dpdata Driver in its constructor:
minimizer="ase" requires driver=<dpdata Driver> (e.g. the ASE driver wrapping an ASE calculator).So you generally do:
System.minimize(...)Use uv inline script metadata so the example runs reproducibly with uv run.
# /// script
# requires-python = ">=3.12"
# dependencies = [
# "dpdata",
# "numpy",
# "ase",
# ]
# ///
import numpy as np
from ase.calculators.emt import EMT
from dpdata.driver import Driver
from dpdata.system import System
open("tmp.xyz", "w").write("""2\n\nH 0 0 0\nH 0 0 0.74\n""")
sys = System("tmp.xyz", fmt="xyz")
# Build a dpdata driver that can provide energies/forces to ASE optimizers.
ase_driver = Driver.get_driver("ase")(calculator=EMT())
# Minimize using the ASE minimizer plugin.
# NOTE: ASEMinimizer expects `driver` (not `calculator`) as input.
ls = sys.minimize(minimizer="ase", driver=ase_driver, fmax=0.05, max_steps=5)
print("coords", np.array(ls.data["coords"]).shape)
print("energies", np.array(ls.data["energies"]))
print("forces", np.array(ls.data["forces"]).shape)
System.minimize(...) accepts either a minimizer key string or a Minimizer object.System.predict(driver="ase", calculator=...), be aware that minimization is different: you need to pass a driver into the minimizer (ASEMinimizer does not accept calculator=).sqm minimizer requires AmberTools sqm executable and typically won’t be runnable in CI.