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revise warnings for matgl-related models (#1479)
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Lines changed: 9 additions & 7 deletions

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src/atomate2/forcefields/utils.py

Lines changed: 9 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -339,6 +339,15 @@ def ase_calculator(
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except ImportError:
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pass
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warnings.warn(
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"The default M3GNet, CHGNet, and MatPES models in matgl have been"
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"retrained on a newer 2025.2 version of the MatPES dataset. "
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"To use the older MPtrj-trained M3GNet or CHGNet, or the "
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"2025.1 versions of the MatPES models, use atomate2==0.1.3.",
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category=UserWarning,
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stacklevel=2,
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)
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import matgl
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# matgl >= 3.0 dropped the legacy MP-2021.2.8 / MPtrj weights and
@@ -357,13 +366,6 @@ def ase_calculator(
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path = kwargs.get("path", "CHGNet-PES-MatPES-PBE-2025.2.10")
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backend = "DGL"
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warnings.warn(
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"The CHGNet functionality in atomate2 has been migrated "
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"from the `chgnet` package to `matgl` to ensure continuing "
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"support. If you want to use the `chgnet` package, "
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"`pip install chgnet`",
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stacklevel=2,
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)
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case MLFF.MATPES_R2SCAN | MLFF.MATPES_PBE:
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# ``calculator_name.value`` is e.g. "MatPES-PBE";
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# take the suffix to construct the HF repo name.

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