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Fix incompatibility after fixing the incontinuity of se_atten #2397

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Merged
wanghan-iapcm merged 2 commits into from
Mar 16, 2023
Merged

Fix incompatibility after fixing the incontinuity of se_atten #2397

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dbc40ef
Fix incompatibility after fixing the incontinuity of se_atten
iProzd Mar 15, 2023
1a116c6
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Mar 15, 2023
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11 changes: 10 additions & 1 deletion deepmd/descriptor/se_atten.py
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Original file line number Diff line number Diff line change
@@ -1,3 +1,4 @@
import warnings
from typing import (
List,
Optional,
Expand Down Expand Up @@ -67,6 +68,8 @@ class DescrptSeAtten(DescrptSeA):
exclude_types : List[List[int]]
The excluded pairs of types which have no interaction with each other.
For example, `[[0, 1]]` means no interaction between type 0 and type 1.
set_davg_zero
Set the shift of embedding net input to zero.
activation_function
The activation function in the embedding net. Supported options are |ACTIVATION_FN|
precision
Expand Down Expand Up @@ -97,6 +100,7 @@ def __init__(
trainable: bool = True,
seed: Optional[int] = None,
type_one_side: bool = True,
set_davg_zero: bool = True,
exclude_types: List[List[int]] = [],
activation_function: str = "tanh",
precision: str = "default",
Expand All @@ -107,6 +111,11 @@ def __init__(
attn_mask: bool = False,
multi_task: bool = False,
) -> None:
if not set_davg_zero:
warnings.warn(
"Set 'set_davg_zero' False in descriptor 'se_atten' "
"may cause unexpected incontinuity during model inference!"
)
DescrptSeA.__init__(
self,
rcut,
Expand All @@ -119,7 +128,7 @@ def __init__(
seed=seed,
type_one_side=type_one_side,
exclude_types=exclude_types,
set_davg_zero=True,
set_davg_zero=set_davg_zero,
activation_function=activation_function,
precision=precision,
uniform_seed=uniform_seed,
Expand Down
4 changes: 4 additions & 0 deletions deepmd/utils/argcheck.py
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Original file line number Diff line number Diff line change
Expand Up @@ -325,6 +325,7 @@ def descrpt_se_atten_args():
doc_precision = f"The precision of the embedding net parameters, supported options are {list_to_doc(PRECISION_DICT.keys())} Default follows the interface precision."
doc_trainable = "If the parameters in the embedding net is trainable"
doc_seed = "Random seed for parameter initialization"
doc_set_davg_zero = "Set the normalization average to zero. This option should be set when `se_atten` descriptor or `atom_ener` in the energy fitting is used"
doc_exclude_types = "The excluded pairs of types which have no interaction with each other. For example, `[[0, 1]]` means no interaction between type 0 and type 1."
doc_attn = "The length of hidden vectors in attention layers"
doc_attn_layer = "The number of attention layers"
Expand Down Expand Up @@ -361,6 +362,9 @@ def descrpt_se_atten_args():
Argument(
"exclude_types", list, optional=True, default=[], doc=doc_exclude_types
),
Argument(
"set_davg_zero", bool, optional=True, default=True, doc=doc_set_davg_zero
),
Argument("attn", int, optional=True, default=128, doc=doc_attn),
Argument("attn_layer", int, optional=True, default=2, doc=doc_attn_layer),
Argument("attn_dotr", bool, optional=True, default=True, doc=doc_attn_dotr),
Expand Down