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test(universal): replace Cartesian product with curated matrices for descriptor test #5459

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test(universal): replace Cartesian product with curated matrices for …
iProzd May 26, 2026
61f954d
Update test_descriptor.py
iProzd May 26, 2026
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resolve comments
iProzd May 27, 2026
1d94aa8
Merge branch 'master' into 0526_slim_ut
iProzd May 27, 2026
7d80d36
Update test_descriptor.py
iProzd May 28, 2026
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Merge branch 'master' into 0526_slim_ut
iProzd May 28, 2026
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148 changes: 67 additions & 81 deletions source/tests/universal/dpmodel/atomc_model/test_atomic_model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -41,18 +41,18 @@
)
from ...dpmodel.descriptor.test_descriptor import (
DescriptorParamDPA1,
DescriptorParamDPA1List,
DescriptorParamDPA1EnergyModelList,
DescriptorParamDPA2,
DescriptorParamDPA2List,
DescriptorParamDPA2EnergyModelList,
DescriptorParamHybrid,
DescriptorParamHybridMixed,
DescriptorParamHybridMixedTTebd,
DescriptorParamSeA,
DescriptorParamSeAList,
DescriptorParamSeAEnergyModelList,
DescriptorParamSeR,
DescriptorParamSeRList,
DescriptorParamSeREnergyModelList,
DescriptorParamSeT,
DescriptorParamSeTList,
DescriptorParamSeTEnergyModelList,
)
from ...dpmodel.model.test_model import (
skip_model_tests,
Expand Down Expand Up @@ -81,29 +81,64 @@ def make_sel_type_from_atom_exclude_types(type_map, atom_exclude_types):
return sel_type.tolist()


ENERGY_DESCRIPTOR_PARAMS = (
*[(param_func, DescrptSeA) for param_func in DescriptorParamSeAEnergyModelList],
*[(param_func, DescrptSeR) for param_func in DescriptorParamSeREnergyModelList],
*[(param_func, DescrptSeT) for param_func in DescriptorParamSeTEnergyModelList],
*[(param_func, DescrptDPA1) for param_func in DescriptorParamDPA1EnergyModelList],
*[(param_func, DescrptDPA2) for param_func in DescriptorParamDPA2EnergyModelList],
(DescriptorParamHybrid, DescrptHybrid),
(DescriptorParamHybridMixed, DescrptHybrid),
(DescriptorParamHybridMixedTTebd, DescrptHybrid),
)

DEFAULT_DESCRIPTOR_PARAMS = (
(DescriptorParamSeA, DescrptSeA),
(DescriptorParamSeR, DescrptSeR),
(DescriptorParamSeT, DescrptSeT),
(DescriptorParamDPA1, DescrptDPA1),
(DescriptorParamDPA2, DescrptDPA2),
)

DEFAULT_DESCRIPTOR_PARAMS_WITH_HYBRID = (
*DEFAULT_DESCRIPTOR_PARAMS,
(DescriptorParamHybrid, DescrptHybrid),
(DescriptorParamHybridMixed, DescrptHybrid),
(DescriptorParamHybridMixedTTebd, DescrptHybrid),
)

DEFAULT_VEC_DESCRIPTOR_PARAMS = (
(DescriptorParamSeA, DescrptSeA),
(DescriptorParamDPA1, DescrptDPA1),
(DescriptorParamDPA2, DescrptDPA2),
)

DEFAULT_VEC_DESCRIPTOR_PARAMS_WITH_HYBRID = (
*DEFAULT_VEC_DESCRIPTOR_PARAMS,
(DescriptorParamHybrid, DescrptHybrid),
(DescriptorParamHybridMixed, DescrptHybrid),
)

DEFAULT_DPA12_DESCRIPTOR_PARAMS = (
(DescriptorParamDPA1, DescrptDPA1),
(DescriptorParamDPA2, DescrptDPA2),
)

DEFAULT_DPA12_DESCRIPTOR_PARAMS_WITH_HYBRID = (
*DEFAULT_DPA12_DESCRIPTOR_PARAMS,
(DescriptorParamHybridMixed, DescrptHybrid),
(DescriptorParamHybridMixedTTebd, DescrptHybrid),
)


@parameterized(
des_parameterized=(
(
*[(param_func, DescrptSeA) for param_func in DescriptorParamSeAList],
*[(param_func, DescrptSeR) for param_func in DescriptorParamSeRList],
*[(param_func, DescrptSeT) for param_func in DescriptorParamSeTList],
*[(param_func, DescrptDPA1) for param_func in DescriptorParamDPA1List],
*[(param_func, DescrptDPA2) for param_func in DescriptorParamDPA2List],
(DescriptorParamHybrid, DescrptHybrid),
(DescriptorParamHybridMixed, DescrptHybrid),
(DescriptorParamHybridMixedTTebd, DescrptHybrid),
), # descrpt_class_param & class
ENERGY_DESCRIPTOR_PARAMS, # descrpt_class_param & class
((FittingParamEnergy, EnergyFittingNet),), # fitting_class_param & class
([], [0]), # atom_exclude_types
),
fit_parameterized=(
(
(DescriptorParamSeA, DescrptSeA),
(DescriptorParamSeR, DescrptSeR),
(DescriptorParamSeT, DescrptSeT),
(DescriptorParamDPA1, DescrptDPA1),
(DescriptorParamDPA2, DescrptDPA2),
), # descrpt_class_param & class
DEFAULT_DESCRIPTOR_PARAMS, # descrpt_class_param & class
(
*[(param_func, EnergyFittingNet) for param_func in FittingParamEnergyList],
), # fitting_class_param & class
Expand Down Expand Up @@ -158,27 +193,12 @@ def test_sel_type_from_atom_exclude_types(self):

@parameterized(
des_parameterized=(
(
*[(param_func, DescrptSeA) for param_func in DescriptorParamSeAList],
*[(param_func, DescrptSeR) for param_func in DescriptorParamSeRList],
*[(param_func, DescrptSeT) for param_func in DescriptorParamSeTList],
*[(param_func, DescrptDPA1) for param_func in DescriptorParamDPA1List],
*[(param_func, DescrptDPA2) for param_func in DescriptorParamDPA2List],
(DescriptorParamHybrid, DescrptHybrid),
(DescriptorParamHybridMixed, DescrptHybrid),
(DescriptorParamHybridMixedTTebd, DescrptHybrid),
), # descrpt_class_param & class
DEFAULT_DESCRIPTOR_PARAMS_WITH_HYBRID, # descrpt_class_param & class
((FittingParamDos, DOSFittingNet),), # fitting_class_param & class
([], [0]), # atom_exclude_types
),
fit_parameterized=(
(
(DescriptorParamSeA, DescrptSeA),
(DescriptorParamSeR, DescrptSeR),
(DescriptorParamSeT, DescrptSeT),
(DescriptorParamDPA1, DescrptDPA1),
(DescriptorParamDPA2, DescrptDPA2),
), # descrpt_class_param & class
DEFAULT_DESCRIPTOR_PARAMS, # descrpt_class_param & class
(
*[(param_func, DOSFittingNet) for param_func in FittingParamDosList],
), # fitting_class_param & class
Expand Down Expand Up @@ -233,22 +253,12 @@ def test_sel_type_from_atom_exclude_types(self):

@parameterized(
des_parameterized=(
(
*[(param_func, DescrptSeA) for param_func in DescriptorParamSeAList],
*[(param_func, DescrptDPA1) for param_func in DescriptorParamDPA1List],
*[(param_func, DescrptDPA2) for param_func in DescriptorParamDPA2List],
(DescriptorParamHybrid, DescrptHybrid),
(DescriptorParamHybridMixed, DescrptHybrid),
), # descrpt_class_param & class
DEFAULT_VEC_DESCRIPTOR_PARAMS_WITH_HYBRID, # descrpt_class_param & class
((FittingParamDipole, DipoleFitting),), # fitting_class_param & class
([], [0]), # atom_exclude_types
),
fit_parameterized=(
(
(DescriptorParamSeA, DescrptSeA),
(DescriptorParamDPA1, DescrptDPA1),
(DescriptorParamDPA2, DescrptDPA2),
), # descrpt_class_param & class
DEFAULT_VEC_DESCRIPTOR_PARAMS, # descrpt_class_param & class
(
*[(param_func, DipoleFitting) for param_func in FittingParamDipoleList],
), # fitting_class_param & class
Expand Down Expand Up @@ -304,22 +314,12 @@ def test_sel_type_from_atom_exclude_types(self):

@parameterized(
des_parameterized=(
(
*[(param_func, DescrptSeA) for param_func in DescriptorParamSeAList],
*[(param_func, DescrptDPA1) for param_func in DescriptorParamDPA1List],
*[(param_func, DescrptDPA2) for param_func in DescriptorParamDPA2List],
(DescriptorParamHybrid, DescrptHybrid),
(DescriptorParamHybridMixed, DescrptHybrid),
), # descrpt_class_param & class
DEFAULT_VEC_DESCRIPTOR_PARAMS_WITH_HYBRID, # descrpt_class_param & class
((FittingParamPolar, PolarFitting),), # fitting_class_param & class
([], [0]), # atom_exclude_types
),
fit_parameterized=(
(
(DescriptorParamSeA, DescrptSeA),
(DescriptorParamDPA1, DescrptDPA1),
(DescriptorParamDPA2, DescrptDPA2),
), # descrpt_class_param & class
DEFAULT_VEC_DESCRIPTOR_PARAMS, # descrpt_class_param & class
(
*[(param_func, PolarFitting) for param_func in FittingParamPolarList],
), # fitting_class_param & class
Expand Down Expand Up @@ -375,19 +375,11 @@ def test_sel_type_from_atom_exclude_types(self):

@parameterized(
des_parameterized=(
(
*[(param_func, DescrptDPA1) for param_func in DescriptorParamDPA1List],
*[(param_func, DescrptDPA2) for param_func in DescriptorParamDPA2List],
(DescriptorParamHybridMixed, DescrptHybrid),
(DescriptorParamHybridMixedTTebd, DescrptHybrid),
), # descrpt_class_param & class
DEFAULT_DPA12_DESCRIPTOR_PARAMS_WITH_HYBRID, # descrpt_class_param & class
((FittingParamEnergy, EnergyFittingNet),), # fitting_class_param & class
),
fit_parameterized=(
(
(DescriptorParamDPA1, DescrptDPA1),
(DescriptorParamDPA2, DescrptDPA2),
), # descrpt_class_param & class
DEFAULT_DPA12_DESCRIPTOR_PARAMS, # descrpt_class_param & class
(
*[(param_func, EnergyFittingNet) for param_func in FittingParamEnergyList],
), # fitting_class_param & class
Expand Down Expand Up @@ -449,21 +441,15 @@ def setUpClass(cls) -> None:
@parameterized(
des_parameterized=(
(
*[(param_func, DescrptSeA) for param_func in DescriptorParamSeAList],
*[(param_func, DescrptDPA1) for param_func in DescriptorParamDPA1List],
*[(param_func, DescrptDPA2) for param_func in DescriptorParamDPA2List],
*DEFAULT_VEC_DESCRIPTOR_PARAMS,
(DescriptorParamHybridMixed, DescrptHybrid),
(DescriptorParamHybridMixedTTebd, DescrptHybrid),
), # descrpt_class_param & class
((FittingParamProperty, PropertyFittingNet),), # fitting_class_param & class
([], [0]), # atom_exclude_types
),
fit_parameterized=(
(
(DescriptorParamSeA, DescrptSeA),
(DescriptorParamDPA1, DescrptDPA1),
(DescriptorParamDPA2, DescrptDPA2),
), # descrpt_class_param & class
DEFAULT_VEC_DESCRIPTOR_PARAMS, # descrpt_class_param & class
(
*[
(param_func, PropertyFittingNet)
Expand Down
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