Fix ASE 3.27 compatibility: update Filter import and optimizer API

src/mattersim/applications/batch_relax.py

@@ -4,8 +4,7 @@
 
 from ase import Atoms, units
 from ase.calculators.calculator import Calculator
-from ase.constraints import Filter
-from ase.filters import ExpCellFilter, FrechetCellFilter
+from ase.filters import ExpCellFilter, FrechetCellFilter, Filter
 from ase.optimize import BFGS, FIRE
 from ase.optimize.optimize import Optimizer
 from loguru import logger
@@ -123,7 +122,10 @@ def step_batch(self):
 
                 opt.step()
                 opt.nsteps += 1
-                if opt.converged() or opt.nsteps >= self.max_n_steps:
+                # Get gradient for convergence check
+                # Note: gradient = -forces for the optimizable object
+                gradient = opt.optimizable.get_gradient()
+                if opt.converged(gradient) or opt.nsteps >= self.max_n_steps:
                     self.is_active_instance[idx] = False
                     self.total_converged += 1
                     if self.total_converged % 100 == 0:

src/mattersim/applications/relax.py

@@ -3,8 +3,8 @@
 from typing import Iterable, List, Tuple, Union
 
 from ase import Atoms
-from ase.constraints import Filter, FixSymmetry
-from ase.filters import ExpCellFilter, FrechetCellFilter
+from ase.constraints import FixSymmetry
+from ase.filters import ExpCellFilter, FrechetCellFilter, Filter
 from ase.optimize import BFGS, FIRE
 from ase.optimize.optimize import Optimizer
 from ase.units import GPa

src/mattersim/cli/applications/relax.py

@@ -5,7 +5,7 @@
 
 import pandas as pd
 from ase import Atoms
-from ase.constraints import Filter
+from ase.filters import Filter
 from ase.optimize.optimize import Optimizer
 from ase.units import GPa
 from loguru import logger