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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -339,6 +339,15 @@ def ase_calculator(
339339 except ImportError :
340340 pass
341341
342+ warnings .warn (
343+ "The default M3GNet, CHGNet, and MatPES models in matgl have been"
344+ "retrained on a newer 2025.2 version of the MatPES dataset. "
345+ "To use the older MPtrj-trained M3GNet or CHGNet, or the "
346+ "2025.1 versions of the MatPES models, use atomate2==0.1.3." ,
347+ category = UserWarning ,
348+ stacklevel = 2 ,
349+ )
350+
342351 import matgl
343352
344353 # matgl >= 3.0 dropped the legacy MP-2021.2.8 / MPtrj weights and
@@ -357,13 +366,6 @@ def ase_calculator(
357366 path = kwargs .get ("path" , "CHGNet-PES-MatPES-PBE-2025.2.10" )
358367 backend = "DGL"
359368
360- warnings .warn (
361- "The CHGNet functionality in atomate2 has been migrated "
362- "from the `chgnet` package to `matgl` to ensure continuing "
363- "support. If you want to use the `chgnet` package, "
364- "`pip install chgnet`" ,
365- stacklevel = 2 ,
366- )
367369 case MLFF .MATPES_R2SCAN | MLFF .MATPES_PBE :
368370 # ``calculator_name.value`` is e.g. "MatPES-PBE";
369371 # take the suffix to construct the HF repo name.
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