Skip to content

test(consistent): curate DPA3 descriptor matrix #5390

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
njzjz-bot wants to merge 4 commits into
base: master
Choose a base branch
from
+227 −134
Open

test(consistent): curate DPA3 descriptor matrix #5390

Changes from 2 commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
e675f07
test(consistent): curate DPA3 descriptor matrix\n\nApply the curated-…
njzjz-bot Apr 11, 2026
48a9d71
test(consistent): cover DPA3 API charge-spin serialization\n\nKeep ad…
njzjz-bot Apr 11, 2026
e829920
test(consistent): mark unused DPA3 case fields\n\nPrefix intentionall…
njzjz-bot Apr 11, 2026
5b14fca
test(consistent): harden DPA3 case builders\n\nDeep-copy the DPA3 bas…
njzjz-bot Apr 11, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
149 changes: 116 additions & 33 deletions source/tests/consistent/descriptor/test_dpa3.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@
INSTALLED_PT,
INSTALLED_PT_EXPT,
CommonTest,
parameterized,
parameterized_cases,
)
from .common import (
DescriptorAPITest,
Expand Down Expand Up @@ -62,24 +62,120 @@
descrpt_dpa3_args,
)

DPA3_CASE_FIELDS = (
"update_residual_init",
"exclude_types",
"update_angle",
"a_compress_rate",
"a_compress_e_rate",
"a_compress_use_split",
"optim_update",
"edge_init_use_dist",
"use_exp_switch",
"use_dynamic_sel",
"use_loc_mapping",
"fix_stat_std",
"n_multi_edge_message",
"precision",
"add_chg_spin_ebd",
)


DPA3_BASELINE_CASE = {
"update_residual_init": "const",
"exclude_types": [],
"update_angle": True,
"a_compress_rate": 0,
"a_compress_e_rate": 1,
"a_compress_use_split": True,
"optim_update": True,
"edge_init_use_dist": True,
"use_exp_switch": True,
"use_dynamic_sel": True,
"use_loc_mapping": True,
"fix_stat_std": 0.3,
"n_multi_edge_message": 1,
"precision": "float64",
"add_chg_spin_ebd": False,
}


def dpa3_case(**overrides: Any) -> tuple:
case = DPA3_BASELINE_CASE | overrides
return tuple(case[field] for field in DPA3_CASE_FIELDS)


DPA3_CURATED_CASES = (
# Baseline coverage.
dpa3_case(),
# Descriptor-level edge cases.
dpa3_case(exclude_types=[[0, 1]]),
dpa3_case(use_loc_mapping=False),
dpa3_case(add_chg_spin_ebd=True),
# Repflow compression branches.
dpa3_case(a_compress_rate=1),
dpa3_case(a_compress_e_rate=2),
# Repflow update toggles.
dpa3_case(optim_update=False),
dpa3_case(edge_init_use_dist=False),
dpa3_case(use_exp_switch=False),
dpa3_case(use_dynamic_sel=False),
# One mixed high-risk path to keep interactions covered.
dpa3_case(
exclude_types=[[0, 1]],
a_compress_rate=1,
a_compress_e_rate=2,
optim_update=False,
edge_init_use_dist=False,
use_exp_switch=False,
use_dynamic_sel=False,
use_loc_mapping=False,
add_chg_spin_ebd=True,
),
)


@parameterized(
("const",), # update_residual_init
([], [[0, 1]]), # exclude_types
(True,), # update_angle
(0, 1), # a_compress_rate
(1, 2), # a_compress_e_rate
(True,), # a_compress_use_split
(True, False), # optim_update
(True, False), # edge_init_use_dist
(True, False), # use_exp_switch
(True, False), # use_dynamic_sel
(True, False), # use_loc_mapping
(0.3,), # fix_stat_std
(1,), # n_multi_edge_message
("float64",), # precision
(False, True), # add_chg_spin_ebd
DPA3_DESCRIPTOR_API_CASE_FIELDS = DPA3_CASE_FIELDS


def dpa3_descriptor_api_case(**overrides: Any) -> tuple:
case = DPA3_BASELINE_CASE | overrides
return tuple(case[field] for field in DPA3_DESCRIPTOR_API_CASE_FIELDS)


DPA3_DESCRIPTOR_API_CURATED_CASES = (
# Baseline coverage.
dpa3_descriptor_api_case(),
# Descriptor serialization / config toggles.
dpa3_descriptor_api_case(exclude_types=[[0, 1]]),
dpa3_descriptor_api_case(use_loc_mapping=False),
dpa3_descriptor_api_case(fix_stat_std=0.0),
dpa3_descriptor_api_case(add_chg_spin_ebd=True),
# Repflow compression branches.
dpa3_descriptor_api_case(a_compress_rate=1),
dpa3_descriptor_api_case(a_compress_e_rate=2),
# Repflow update toggles.
dpa3_descriptor_api_case(optim_update=False),
dpa3_descriptor_api_case(edge_init_use_dist=False),
dpa3_descriptor_api_case(use_exp_switch=False),
dpa3_descriptor_api_case(use_dynamic_sel=False),
# One mixed high-risk path to keep interactions covered.
dpa3_descriptor_api_case(
exclude_types=[[0, 1]],
a_compress_rate=1,
a_compress_e_rate=2,
optim_update=False,
edge_init_use_dist=False,
use_exp_switch=False,
use_dynamic_sel=False,
use_loc_mapping=False,
fix_stat_std=0.0,
add_chg_spin_ebd=True,
),
)


@parameterized_cases(*DPA3_CURATED_CASES)
class TestDPA3(CommonTest, DescriptorTest, unittest.TestCase):
@property
def data(self) -> dict:
Expand Down Expand Up @@ -430,22 +526,7 @@ def atol(self) -> float:
raise ValueError(f"Unknown precision: {precision}")


@parameterized(
("const",), # update_residual_init
([], [[0, 1]]), # exclude_types
(True,), # update_angle
(0, 1), # a_compress_rate
(1, 2), # a_compress_e_rate
(True,), # a_compress_use_split
(True, False), # optim_update
(True, False), # edge_init_use_dist
(True, False), # use_exp_switch
(True, False), # use_dynamic_sel
(True, False), # use_loc_mapping
(0.3, 0.0), # fix_stat_std
(1,), # n_multi_edge_message
("float64",), # precision
)
@parameterized_cases(*DPA3_DESCRIPTOR_API_CURATED_CASES)
class TestDPA3DescriptorAPI(DescriptorAPITest, unittest.TestCase):
"""Test consistency of BaseDescriptor API methods across backends."""

Expand All @@ -471,6 +552,7 @@ def data(self) -> dict:
fix_stat_std,
n_multi_edge_message,
precision,
add_chg_spin_ebd,
) = self.param
return {
"ntypes": self.ntypes,
Expand Down Expand Up @@ -511,4 +593,5 @@ def data(self) -> dict:
"env_protection": 0.0,
"use_loc_mapping": use_loc_mapping,
"trainable": False,
"add_chg_spin_ebd": add_chg_spin_ebd,
}
Loading