Skip to content

refactor(jax): auto-convert dpmodel modules #5527

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

Merged
wanghan-iapcm merged 2 commits into from
Jun 14, 2026
Merged

refactor(jax): auto-convert dpmodel modules #5527

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
5b8e3c7
refactor(jax): auto-convert dpmodel modules
njzjz Jun 13, 2026
e7bf953
fix(jax): support older flax nnx imports
njzjz Jun 13, 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
34 changes: 0 additions & 34 deletions deepmd/jax/atomic_model/base_atomic_model.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,35 +1 @@
# SPDX-License-Identifier: LGPL-3.0-or-later
from typing import (
Any,
)

from packaging.version import (
Version,
)

from deepmd.jax.common import (
ArrayAPIVariable,
to_jax_array,
)
from deepmd.jax.env import (
flax_version,
nnx,
)
from deepmd.jax.utils.exclude_mask import (
AtomExcludeMask,
PairExcludeMask,
)


def base_atomic_model_set_attr(name: str, value: Any) -> Any:
if name in {"out_bias", "out_std"}:
value = to_jax_array(value)
if value is not None:
value = ArrayAPIVariable(value)
elif Version(flax_version) >= Version("0.12.0"):
value = nnx.data(value)
elif name == "pair_excl" and value is not None:
value = PairExcludeMask(value.ntypes, value.exclude_types)
elif name == "atom_excl" and value is not None:
value = AtomExcludeMask(value.ntypes, value.exclude_types)
return value
14 changes: 3 additions & 11 deletions deepmd/jax/atomic_model/dp_atomic_model.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,12 +1,8 @@
# SPDX-License-Identifier: LGPL-3.0-or-later
from typing import (
Any,
)

import deepmd.jax.descriptor as _jax_descriptor # noqa: F401

Check notice

Code scanning / CodeQL

Unused import Note

Import of '_jax_descriptor' is not used.
import deepmd.jax.fitting.fitting as _jax_fitting # noqa: F401

Check notice

Code scanning / CodeQL

Unused import Note

Import of '_jax_fitting' is not used.
import deepmd.jax.utils.exclude_mask as _jax_exclude_mask # noqa: F401

Check notice

Code scanning / CodeQL

Unused import Note

Import of '_jax_exclude_mask' is not used.
from deepmd.dpmodel.atomic_model.dp_atomic_model import DPAtomicModel as DPAtomicModelDP
from deepmd.jax.atomic_model.base_atomic_model import (
base_atomic_model_set_attr,
)
from deepmd.jax.common import (
flax_module,
)
Expand Down Expand Up @@ -45,10 +41,6 @@
base_fitting_cls = BaseFitting
"""The base fitting class."""

def __setattr__(self, name: str, value: Any) -> None:
value = base_atomic_model_set_attr(name, value)
return super().__setattr__(name, value)

def forward_common_atomic(
self,
extended_coord: jnp.ndarray,
Expand Down
34 changes: 4 additions & 30 deletions deepmd/jax/atomic_model/linear_atomic_model.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,54 +3,28 @@
Any,
)

from packaging.version import (
Version,
)

import deepmd.jax.atomic_model.dp_atomic_model as _jax_dp_atomic_model # noqa: F401

Check notice

Code scanning / CodeQL

Unused import Note

Import of '_jax_dp_atomic_model' is not used.
import deepmd.jax.atomic_model.pairtab_atomic_model as _jax_pairtab_model # noqa: F401

Check notice

Code scanning / CodeQL

Unused import Note

Import of '_jax_pairtab_model' is not used.
import deepmd.jax.utils.exclude_mask as _jax_exclude_mask # noqa: F401

Check notice

Code scanning / CodeQL

Unused import Note

Import of '_jax_exclude_mask' is not used.
from deepmd.dpmodel.atomic_model.linear_atomic_model import (
DPZBLLinearEnergyAtomicModel as DPZBLLinearEnergyAtomicModelDP,
)
from deepmd.jax.atomic_model.base_atomic_model import (
base_atomic_model_set_attr,
)
from deepmd.jax.atomic_model.dp_atomic_model import (
DPAtomicModel,
)
from deepmd.jax.atomic_model.pairtab_atomic_model import (
PairTabAtomicModel,
)
from deepmd.jax.common import (
ArrayAPIVariable,
flax_module,
to_jax_array,
)
from deepmd.jax.env import (
flax_version,
jax,
jnp,
nnx,
)


@flax_module
class DPZBLLinearEnergyAtomicModel(DPZBLLinearEnergyAtomicModelDP):
def __setattr__(self, name: str, value: Any) -> None:
value = base_atomic_model_set_attr(name, value)
if name == "mapping_list":
value = [ArrayAPIVariable(to_jax_array(vv)) for vv in value]
if Version(flax_version) >= Version("0.12.0"):
value = nnx.List([nnx.data(item) for item in value])
elif name == "zbl_weight":
if name == "zbl_weight":
# discard since it's only used in tests
# to fix flax.errors.TraceContextError: Cannot mutate 'FlaxModule' from different trace level
return
elif name == "models":
value = [
DPAtomicModel.deserialize(value[0].serialize()),
PairTabAtomicModel.deserialize(value[1].serialize()),
]
if Version(flax_version) >= Version("0.12.0"):
value = nnx.List([nnx.data(item) for item in value])
return super().__setattr__(name, value)

def forward_common_atomic(
Expand Down
26 changes: 1 addition & 25 deletions deepmd/jax/atomic_model/pairtab_atomic_model.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,43 +1,19 @@
# SPDX-License-Identifier: LGPL-3.0-or-later
from typing import (
Any,
)

from packaging.version import (
Version,
)

import deepmd.jax.utils.exclude_mask as _jax_exclude_mask # noqa: F401

Check notice

Code scanning / CodeQL

Unused import Note

Import of '_jax_exclude_mask' is not used.
from deepmd.dpmodel.atomic_model.pairtab_atomic_model import (
PairTabAtomicModel as PairTabAtomicModelDP,
)
from deepmd.jax.atomic_model.base_atomic_model import (
base_atomic_model_set_attr,
)
from deepmd.jax.common import (
ArrayAPIVariable,
flax_module,
to_jax_array,
)
from deepmd.jax.env import (
flax_version,
jax,
jnp,
nnx,
)


@flax_module
class PairTabAtomicModel(PairTabAtomicModelDP):
def __setattr__(self, name: str, value: Any) -> None:
value = base_atomic_model_set_attr(name, value)
if name in {"tab_info", "tab_data"}:
value = to_jax_array(value)
if value is not None:
value = ArrayAPIVariable(value)
elif Version(flax_version) >= Version("0.12.0"):
value = nnx.data(value)
return super().__setattr__(name, value)

def forward_common_atomic(
self,
extended_coord: jnp.ndarray,
Expand Down
Loading
Loading