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8 changes: 6 additions & 2 deletions deepmd/pt_expt/train/training.py
Original file line number Diff line number Diff line change
Expand Up @@ -119,13 +119,17 @@ def get_loss(
def get_additional_data_requirement(_model: Any) -> list[DataRequirementItem]:
additional_data_requirement: list[DataRequirementItem] = []
if _model.get_dim_fparam() > 0:
has_default_fparam = _model.has_default_fparam()
fparam_default = (
np.asarray(_model.get_default_fparam()) if has_default_fparam else 0.0
)
additional_data_requirement.append(
DataRequirementItem(
"fparam",
_model.get_dim_fparam(),
atomic=False,
must=False,
default=0.0,
must=not has_default_fparam,
default=fparam_default,
Comment thread
wanghan-iapcm marked this conversation as resolved.
)
)
if _model.get_dim_aparam() > 0:
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68 changes: 68 additions & 0 deletions source/tests/pt_expt/test_training.py
Original file line number Diff line number Diff line change
Expand Up @@ -545,6 +545,74 @@ def test_batch_shapes(self) -> None:
shutil.rmtree(tmpdir, ignore_errors=True)


class TestAdditionalDataRequirement(unittest.TestCase):
"""Cover both branches of fparam handling in get_additional_data_requirement.

Regression guard for the bug where pt_expt hard-coded ``default=0.0`` for
fparam, ignoring the model's ``default_fparam``. When the dataset has no
``fparam.npy``, that caused the data system to feed zeros to the fitting
net while pt fed the model default — producing a constant DC offset
(e.g. ``[0, -100]`` after fparam normalisation) that slowed training.
"""

def test_has_default_fparam(self) -> None:
"""has_default_fparam==True: must=False and default broadcasts the model value."""
from deepmd.pt_expt.train.training import (
get_additional_data_requirement,
)

class _M:
def get_dim_fparam(self) -> int:
return 2

def get_dim_aparam(self) -> int:
return 0

def has_default_fparam(self) -> bool:
return True

def get_default_fparam(self) -> list[float]:
return [0.0, 1.0]

reqs = get_additional_data_requirement(_M())
self.assertEqual(len(reqs), 1)
fparam_req = reqs[0]
self.assertEqual(fparam_req.key, "fparam")
self.assertEqual(fparam_req.ndof, 2)
self.assertFalse(fparam_req.must)
# default is the model's default_fparam, not 0.0
self.assertNotIsInstance(fparam_req.default, float)
import numpy as np

np.testing.assert_array_equal(np.asarray(fparam_req.default), [0.0, 1.0])

def test_no_default_fparam(self) -> None:
"""has_default_fparam==False: must=True (data file must exist) and default=0.0."""
from deepmd.pt_expt.train.training import (
get_additional_data_requirement,
)

class _M:
def get_dim_fparam(self) -> int:
return 2

def get_dim_aparam(self) -> int:
return 0

def has_default_fparam(self) -> bool:
return False

def get_default_fparam(self) -> None:
return None

reqs = get_additional_data_requirement(_M())
self.assertEqual(len(reqs), 1)
fparam_req = reqs[0]
self.assertEqual(fparam_req.key, "fparam")
self.assertTrue(fparam_req.must)
self.assertEqual(fparam_req.default, 0.0)


class TestRestart(unittest.TestCase):
"""Test restart and init_model resume paths."""

Expand Down
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