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support max_steps for ase minimizer #372

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Merged
wanghan-iapcm merged 2 commits into from
Nov 13, 2022
Merged

support max_steps for ase minimizer #372

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dffcebc
support max_steps for ase minimizer
njzjz Nov 10, 2022
ad529b7
fix parameter
njzjz Nov 11, 2022
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8 changes: 6 additions & 2 deletions dpdata/plugins/ase.py
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Original file line number Diff line number Diff line change
Expand Up @@ -221,13 +221,16 @@ class ASEMinimizer(Minimizer):
ase optimizer class
fmax : float, optional, default=5e-3
force convergence criterion
max_steps : int, optional
max steps to optimize
optimizer_kwargs : dict, optional
other parameters for optimizer
"""
def __init__(self,
driver: Driver,
optimizer: Type["Optimizer"] = None,
fmax: float = 5e-3,
max_steps: int = None,
optimizer_kwargs: dict = {}) -> None:
self.calculator = driver.ase_calculator
if optimizer is None:
Expand All @@ -240,6 +243,7 @@ def __init__(self,
**optimizer_kwargs.copy(),
}
self.fmax = fmax
self.max_steps = max_steps

def minimize(self, data: dict) -> dict:
"""Minimize the geometry.
Expand All @@ -261,7 +265,7 @@ def minimize(self, data: dict) -> dict:
for atoms in structures:
atoms.calc = self.calculator
dyn = self.optimizer(atoms, **self.optimizer_kwargs)
dyn.run(fmax=self.fmax)
dyn.run(fmax=self.fmax, steps=self.max_steps)
ls = dpdata.LabeledSystem(atoms, fmt="ase/structure", type_map=data['atom_names'])
labeled_system.append(ls)
return labeled_system.data
return labeled_system.data