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Fix: dptest label mismatch #5082

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Merged
njzjz merged 17 commits into from
Apr 1, 2026
Merged

Fix: dptest label mismatch #5082

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44cf67f
fix: model_output_type unify name
anyangml Dec 1, 2025
2cf38ea
update jax and numpy backend
anyangml Dec 2, 2025
1eb047f
fix: try remove type_sel
anyangml Dec 4, 2025
7c82e85
fix: overwirte add coord type_sel
anyangml Dec 4, 2025
a769fd6
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Dec 4, 2025
5a95545
fix:revert
anyangml Dec 4, 2025
104879c
Merge branch 'devel' into fix/dptest-label-mismatch
anyangml Dec 4, 2025
1834708
Merge branch 'master' into fix/dptest-label-mismatch
anyangml Jan 20, 2026
fd68527
Merge branch 'master' into fix/dptest-label-mismatch
anyangml Feb 26, 2026
5577de0
fix: comment
anyangml Feb 26, 2026
a73a9fb
fix: try add backend detection
anyangml Feb 26, 2026
8816399
Merge branch 'master' into fix/dptest-label-mismatch
anyangml Mar 22, 2026
401bb37
fix: Correctly map per-atom evaluation results to original atom order…
anyangml Mar 23, 2026
bd58503
feat: Ensure correct atom order and shape for selected atom propertie…
anyangml Mar 23, 2026
d70faab
Fix: Refine `atomic_` key normalization and improve precision and typ…
anyangml Mar 24, 2026
a27dada
Refactor: Use `np.array` with `np.intp` dtype for atom shuffling indi…
anyangml Mar 24, 2026
00dfaef
Merge branch 'master' into fix/dptest-label-mismatch
anyangml Mar 24, 2026
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2 changes: 1 addition & 1 deletion deepmd/dpmodel/infer/deep_eval.py
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Original file line number Diff line number Diff line change
Expand Up @@ -137,7 +137,7 @@ def model_type(self) -> type["DeepEvalWrapper"]:
return DeepDOS
elif "dipole" in model_output_type:
return DeepDipole
elif "polar" in model_output_type:
elif "polar" in model_output_type or "polarizability" in model_output_type:
return DeepPolar
elif "wfc" in model_output_type:
return DeepWFC
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4 changes: 2 additions & 2 deletions deepmd/entrypoints/test.py
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Expand Up @@ -1134,7 +1134,7 @@ def test_polar(
atomic=atomic,
must=True,
high_prec=False,
type_sel=dp.get_sel_type(),
# type_sel=dp.get_sel_type(),
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)

test_data = data.get_test()
Expand Down Expand Up @@ -1275,7 +1275,7 @@ def test_dipole(
atomic=atomic,
must=True,
high_prec=False,
type_sel=dp.get_sel_type(),
# type_sel=dp.get_sel_type(),
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)
test_data = data.get_test()
dipole, numb_test, atype = run_test(dp, test_data, numb_test, data)
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2 changes: 1 addition & 1 deletion deepmd/jax/infer/deep_eval.py
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Expand Up @@ -158,7 +158,7 @@ def model_type(self) -> type["DeepEvalWrapper"]:
return DeepDOS
elif "dipole" in model_output_type:
return DeepDipole
elif "polar" in model_output_type:
elif "polar" in model_output_type or "polarizability" in model_output_type:
return DeepPolar
elif "wfc" in model_output_type:
return DeepWFC
Expand Down
2 changes: 1 addition & 1 deletion deepmd/pt/infer/deep_eval.py
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Original file line number Diff line number Diff line change
Expand Up @@ -248,7 +248,7 @@ def model_type(self) -> type["DeepEvalWrapper"]:
return DeepDOS
elif "dipole" in model_output_type:
return DeepDipole
elif "polar" in model_output_type:
elif "polar" in model_output_type or "polarizability" in model_output_type:
return DeepPolar
elif "global_polar" in model_output_type:
return DeepGlobalPolar
Expand Down
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