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pd: support different label_dict in CINN #4795

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Merged
iProzd merged 5 commits into from
Jun 19, 2025
Merged

pd: support different label_dict in CINN #4795

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8118231
update adaptive CINN
HydrogenSulfate Jun 10, 2025
d264fae
Update deepmd/pd/train/training.py
HydrogenSulfate Jun 13, 2025
6528a85
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jun 13, 2025
3a6438e
fix
HydrogenSulfate Jun 13, 2025
3b09f93
Merge branch 'devel' into fix_input_spec
HydrogenSulfate Jun 13, 2025
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35 changes: 22 additions & 13 deletions deepmd/pd/train/training.py
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Original file line number Diff line number Diff line change
Expand Up @@ -607,6 +607,27 @@
)

backend = "CINN" if CINN else None
# NOTE: This is a trick to decide the right input_spec for wrapper.forward
_, label_dict, _ = self.get_data(is_train=True)

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# Define specification templates
spec_templates = {

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"find_box": np.float32(1.0),
"find_coord": np.float32(1.0),
"find_numb_copy": np.float32(0.0),
"numb_copy": static.InputSpec([1, 1], "int64", name="numb_copy"),
"find_energy": np.float32(1.0),
"energy": static.InputSpec([1, 1], "float64", name="energy"),
"find_force": np.float32(1.0),
"force": static.InputSpec([1, -1, 3], "float64", name="force"),
"find_virial": np.float32(0.0),
"virial": static.InputSpec([1, 9], "float64", name="virial"),
"natoms": static.InputSpec([1, -1], "int32", name="natoms"),
}
# Build spec only for keys present in sample data
label_dict_spec = {

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k: spec_templates[k] for k in label_dict.keys() if k in spec_templates
}
self.wrapper.forward = jit.to_static(
backend=backend,
input_spec=[
Expand All @@ -615,19 +636,7 @@
None, # spin
static.InputSpec([1, 9], "float64", name="box"), # box
static.InputSpec([], "float64", name="cur_lr"), # cur_lr
{
"find_box": np.float32(1.0),
"find_coord": np.float32(1.0),
"find_numb_copy": np.float32(0.0),
"numb_copy": static.InputSpec(
[1, 1], "int64", name="numb_copy"
),
"find_energy": np.float32(1.0),
"energy": static.InputSpec([1, 1], "float64", name="energy"),
"find_force": np.float32(1.0),
"force": static.InputSpec([1, -1, 3], "float64", name="force"),
"natoms": static.InputSpec([1, -1], "int32", name="natoms"),
}, # label,
label_dict_spec, # label,
# None, # task_key
# False, # inference_only
# False, # do_atomic_virial
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