better compatibility with ase versions

chgnet/model/dynamics.py

@@ -33,18 +33,6 @@
  from ase.io import Trajectory
  from ase.optimize.optimize import Optimizer
 
-try:
- from ase.filters import Filter, FrechetCellFilter
-except ImportError:
- print(
- "We recommend using ase's unreleased FrechetCellFilter over ExpCellFilter for "
- "CHGNet structural relaxation. ExpCellFilter has a bug in its calculation "
- "of cell gradients which was fixed in FrechetCellFilter. Otherwise the two "
- "are identical. ExpCellFilter was kept only for backwards compatibility and "
- "should no longer be used. Run pip install git+https://gitlab.com/ase/ase to "
- "install from main branch."
- )
-
 # We would like to thank M3GNet develop team for this module
 # source: https://github.com/materialsvirtuallab/m3gnet
 
@@ -223,7 +211,7 @@ def relax(
  fmax: float | None = 0.1,
  steps: int | None = 500,
  relax_cell: bool | None = True,
- ase_filter: str | Filter = FrechetCellFilter,
+ ase_filter: str | None = "FrechetCellFilter",
  save_path: str | None = None,
  loginterval: int | None = 1,
  crystal_feas_save_path: str | None = None,
@@ -260,23 +248,37 @@ def relax(
  dict[str, Structure | TrajectoryObserver]:
  A dictionary with 'final_structure' and 'trajectory'.
  """
+ try:
+ import ase.filters as filter_classes
+ from ase.filters import Filter
+
+ except ImportWarning:
+ import ase.constraints as filter_classes
+ from ase.constraints import Filter
+
+ if ase_filter == "FrechetCellFilter":
+ ase_filter = "ExpCellFilter"
+ print(
+ "Failed to import ase.filters. Default filter to ExpCellFilter. "
+ "For better relaxation accuracy with the new FrechetCellFilter,"
+ "Run pip install git+https://gitlab.com/ase/ase"
+ )
+ valid_filter_names = [
+ name
+ for name, cls in inspect.getmembers(filter_classes, inspect.isclass)
+ if issubclass(cls, Filter)
+ ]
+
  if isinstance(ase_filter, str):
- try:
- import ase.filters
-
- ase_filter = getattr(ase.filters, ase_filter)
- except AttributeError as exc:
- valid_filter_names = [
- name
- for name, cls in inspect.getmembers(ase.filters, inspect.isclass)
- if issubclass(cls, Filter)
- ]
+ if ase_filter in valid_filter_names:
+ ase_filter = getattr(filter_classes, ase_filter)
+ else:
  raise ValueError(
  f"Invalid {ase_filter=}, must be one of {valid_filter_names}. "
- ) from exc
+ )
+
  if isinstance(atoms, Structure):
  atoms = AseAtomsAdaptor().get_atoms(atoms)
- # atoms = atoms.to_ase_atoms()
 
  atoms.calc = self.calculator # assign model used to predict forces