From dffcebcf2ff4994808e37a3ffca990210d88a888 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Thu, 10 Nov 2022 15:00:50 -0500
Subject: [PATCH 1/2] support max_steps for ase minimizer

(cherry picked from commit 8284dfd58ec95ef7593d156912f8c7dd09dede31)
---
 dpdata/plugins/ase.py | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
index f61d46f6c..6456d9c84 100644
--- a/dpdata/plugins/ase.py
+++ b/dpdata/plugins/ase.py
@@ -221,6 +221,8 @@ 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
     """
@@ -228,6 +230,7 @@ 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:
@@ -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.
@@ -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, max_steps=self.max_steps)
             ls = dpdata.LabeledSystem(atoms, fmt="ase/structure", type_map=data['atom_names'])
             labeled_system.append(ls)
-        return labeled_system.data
\ No newline at end of file
+        return labeled_system.data

From ad529b7c93181d73f9e33532e9327dc3facb48ef Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Fri, 11 Nov 2022 16:32:38 -0500
Subject: [PATCH 2/2] fix parameter

---
 dpdata/plugins/ase.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
index 6456d9c84..728df3298 100644
--- a/dpdata/plugins/ase.py
+++ b/dpdata/plugins/ase.py
@@ -265,7 +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, max_steps=self.max_steps)
+            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