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Fix: dptest label mismatch #5082

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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
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1 change: 1 addition & 0 deletions deepmd/entrypoints/test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1277,6 +1277,7 @@ def test_dipole(
high_prec=False,
type_sel=dp.get_sel_type(),
)

test_data = data.get_test()
dipole, numb_test, atype = run_test(dp, test_data, numb_test, data)

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4 changes: 3 additions & 1 deletion deepmd/utils/data.py
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@njzjz njzjz Dec 5, 2025 •
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We have already had an option in this function, output_natoms_for_type_sel. You could set it to true for your case.

Original file line number Diff line number Diff line change
Expand Up @@ -750,7 +750,9 @@ def _load_data(
data = path.load_numpy().astype(dtype)
try: # YWolfeee: deal with data shape error
if atomic:
if type_sel is not None:
if (
type_sel is not None and natoms_sel != natoms
): # handle PT all atom case
# check the data shape is nsel or natoms
if data.size == nframes * natoms_sel * ndof_:
if output_natoms_for_type_sel:
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