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chore: replace reduciable with reducible #3888

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Jun 21, 2024
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chore: replace reduciable with reducible #3888

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2 changes: 1 addition & 1 deletion deepmd/dpmodel/atomic_model/base_atomic_model.py
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Expand Up @@ -111,7 +111,7 @@ def atomic_output_def(self) -> FittingOutputDef:
OutputVariableDef(
name="mask",
shape=[1],
reduciable=False,
reducible=False,
r_differentiable=False,
c_differentiable=False,
)
Expand Down
2 changes: 1 addition & 1 deletion deepmd/dpmodel/atomic_model/linear_atomic_model.py
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Expand Up @@ -243,7 +243,7 @@ def fitting_output_def(self) -> FittingOutputDef:
OutputVariableDef(
name="energy",
shape=[1],
reduciable=True,
reducible=True,
r_differentiable=True,
c_differentiable=True,
)
Expand Down
2 changes: 1 addition & 1 deletion deepmd/dpmodel/atomic_model/pairtab_atomic_model.py
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Expand Up @@ -99,7 +99,7 @@ def fitting_output_def(self) -> FittingOutputDef:
OutputVariableDef(
name="energy",
shape=[1],
reduciable=True,
reducible=True,
r_differentiable=True,
c_differentiable=True,
)
Expand Down
6 changes: 3 additions & 3 deletions deepmd/dpmodel/fitting/dipole_fitting.py
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Expand Up @@ -76,10 +76,10 @@ class DipoleFitting(GeneralFitting):
Atomic contributions of the excluded atom types are set zero.
r_differentiable
If the variable is differentiated with respect to coordinates of atoms.
Only reduciable variable are differentiable.
Only reducible variable are differentiable.
c_differentiable
If the variable is differentiated with respect to the cell tensor (pbc case).
Only reduciable variable are differentiable.
Only reducible variable are differentiable.
type_map: List[str], Optional
A list of strings. Give the name to each type of atoms.
"""
Expand Down Expand Up @@ -172,7 +172,7 @@ def output_def(self):
OutputVariableDef(
self.var_name,
[3],
reduciable=True,
reducible=True,
r_differentiable=self.r_differentiable,
c_differentiable=self.c_differentiable,
),
Expand Down
2 changes: 1 addition & 1 deletion deepmd/dpmodel/fitting/invar_fitting.py
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Expand Up @@ -201,7 +201,7 @@ def output_def(self):
OutputVariableDef(
self.var_name,
[self.dim_out],
reduciable=True,
reducible=True,
r_differentiable=True,
c_differentiable=True,
),
Expand Down
2 changes: 1 addition & 1 deletion deepmd/dpmodel/fitting/polarizability_fitting.py
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Expand Up @@ -215,7 +215,7 @@ def output_def(self):
OutputVariableDef(
"polarizability",
[3, 3],
reduciable=True,
reducible=True,
r_differentiable=False,
c_differentiable=False,
),
Expand Down
4 changes: 2 additions & 2 deletions deepmd/dpmodel/model/transform_output.py
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Expand Up @@ -31,7 +31,7 @@ def fit_output_to_model_output(
vdef = fit_output_def[kk]
shap = vdef.shape
atom_axis = -(len(shap) + 1)
if vdef.reduciable:
if vdef.reducible:
kk_redu = get_reduce_name(kk)
# cast to energy prec brefore reduction
model_ret[kk_redu] = np.sum(
Expand Down Expand Up @@ -63,7 +63,7 @@ def communicate_extended_output(
vv = model_ret[kk]
vdef = model_output_def[kk]
new_ret[kk] = vv
if vdef.reduciable:
if vdef.reducible:
kk_redu = get_reduce_name(kk)
new_ret[kk_redu] = model_ret[kk_redu]
if vdef.r_differentiable:
Expand Down
36 changes: 18 additions & 18 deletions deepmd/dpmodel/output_def.py
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Expand Up @@ -65,7 +65,7 @@
for kk in self.md.keys_outp():
dd = self.md[kk]
check_var(ret[kk], dd)
if dd.reduciable:
if dd.reducible:

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Added line #L68 was not covered by tests
rk = get_reduce_name(kk)
check_var(ret[rk], self.md[rk])
if dd.r_differentiable:
Expand Down Expand Up @@ -166,15 +166,15 @@
shape
The shape of the variable. e.g. energy should be [1],
dipole should be [3], polarizabilty should be [3,3].
reduciable
reducible
If the variable is reduced.
r_differentiable
If the variable is differentiated with respect to coordinates
of atoms. Only reduciable variable are differentiable.
of atoms. Only reducible variable are differentiable.
Negative derivative w.r.t. coordinates will be calcualted. (e.g. force)
c_differentiable
If the variable is differentiated with respect to the
cell tensor (pbc case). Only reduciable variable
cell tensor (pbc case). Only reducible variable
are differentiable.
Virial, the transposed negative gradient with cell tensor times
cell tensor, will be calculated, see eq 40 JCP 159, 054801 (2023).
Expand All @@ -192,7 +192,7 @@
self,
name: str,
shape: List[int],
reduciable: bool = False,
reducible: bool = False,
r_differentiable: bool = False,
c_differentiable: bool = False,
atomic: bool = True,
Expand All @@ -208,19 +208,19 @@
for i in range(len_shape):
self.output_size *= self.shape[i]
self.atomic = atomic
self.reduciable = reduciable
self.reducible = reducible
self.r_differentiable = r_differentiable
self.c_differentiable = c_differentiable
if self.c_differentiable and not self.r_differentiable:
raise ValueError("c differentiable requires r_differentiable")
if self.reduciable and not self.atomic:
raise ValueError("a reduciable variable should be atomic")
if self.reducible and not self.atomic:
raise ValueError("a reducible variable should be atomic")
self.category = category
self.r_hessian = r_hessian
self.magnetic = magnetic
if self.r_hessian:
if not self.reduciable:
raise ValueError("only reduciable variable can calculate hessian")
if not self.reducible:
raise ValueError("only reducible variable can calculate hessian")
if not self.r_differentiable:
raise ValueError("only r_differentiable variable can calculate hessian")

Expand Down Expand Up @@ -407,12 +407,12 @@
) -> Dict[str, OutputVariableDef]:
def_redu: Dict[str, OutputVariableDef] = {}
for kk, vv in def_outp_data.items():
if vv.reduciable:
if vv.reducible:
rk = get_reduce_name(kk)
def_redu[rk] = OutputVariableDef(
rk,
vv.shape,
reduciable=False,
reducible=False,
r_differentiable=False,
c_differentiable=False,
atomic=False,
Expand All @@ -429,7 +429,7 @@
def_mask["mask"] = OutputVariableDef(
name="mask",
shape=[1],
reduciable=False,
reducible=False,
r_differentiable=False,
c_differentiable=False,
)
Expand All @@ -439,7 +439,7 @@
def_mask["mask_mag"] = OutputVariableDef(
name="mask_mag",
shape=[1],
reduciable=False,
reducible=False,
r_differentiable=False,
c_differentiable=False,
)
Expand All @@ -458,7 +458,7 @@
def_derv_r[rkr] = OutputVariableDef(
rkr,
vv.shape + [3], # noqa: RUF005
reduciable=False,
reducible=False,
r_differentiable=(
vv.r_hessian and vv.category == OutputVariableCategory.OUT.value
),
Expand All @@ -470,7 +470,7 @@
def_derv_r[rkrm] = OutputVariableDef(
rkrm,
vv.shape + [3], # noqa: RUF005
reduciable=False,
reducible=False,
r_differentiable=(
vv.r_hessian and vv.category == OutputVariableCategory.OUT.value
),
Expand All @@ -485,7 +485,7 @@
def_derv_c[rkc] = OutputVariableDef(
rkc,
vv.shape + [9], # noqa: RUF005
reduciable=True,
reducible=True,
r_differentiable=False,
c_differentiable=False,
atomic=True,
Expand All @@ -495,7 +495,7 @@
def_derv_r[rkcm] = OutputVariableDef(
rkcm,
vv.shape + [9], # noqa: RUF005
reduciable=True,
reducible=True,
r_differentiable=False,
c_differentiable=False,
atomic=True,
Expand Down
2 changes: 1 addition & 1 deletion deepmd/infer/deep_dos.py
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Expand Up @@ -48,7 +48,7 @@ def output_def(self) -> ModelOutputDef:
OutputVariableDef(
"dos",
shape=[-1],
reduciable=True,
reducible=True,
atomic=True,
),
]
Expand Down
2 changes: 1 addition & 1 deletion deepmd/infer/deep_polar.py
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Expand Up @@ -112,7 +112,7 @@ def output_def(self) -> ModelOutputDef:
OutputVariableDef(
self.output_tensor_name,
shape=[-1],
reduciable=False,
reducible=False,
r_differentiable=False,
c_differentiable=False,
atomic=False,
Expand Down
4 changes: 2 additions & 2 deletions deepmd/infer/deep_pot.py
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Expand Up @@ -62,7 +62,7 @@ def output_def(self) -> ModelOutputDef:
OutputVariableDef(
"energy",
shape=[1],
reduciable=True,
reducible=True,
r_differentiable=True,
c_differentiable=True,
atomic=True,
Expand All @@ -80,7 +80,7 @@ def output_def_mag(self) -> ModelOutputDef:
OutputVariableDef(
"energy",
shape=[1],
reduciable=True,
reducible=True,
r_differentiable=True,
c_differentiable=True,
atomic=True,
Expand Down
2 changes: 1 addition & 1 deletion deepmd/infer/deep_tensor.py
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Expand Up @@ -226,7 +226,7 @@ def output_def(self) -> ModelOutputDef:
OutputVariableDef(
self.output_tensor_name,
shape=[-1],
reduciable=True,
reducible=True,
r_differentiable=True,
c_differentiable=True,
atomic=True,
Expand Down
4 changes: 2 additions & 2 deletions deepmd/infer/deep_wfc.py
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Expand Up @@ -35,14 +35,14 @@ def output_tensor_name(self) -> str:
@property
def output_def(self) -> ModelOutputDef:
"""Get the output definition of this model."""
# no reduciable or differentiable output is defined
# no reducible or differentiable output is defined
return ModelOutputDef(
FittingOutputDef(
[
OutputVariableDef(
self.output_tensor_name,
shape=[-1],
reduciable=False,
reducible=False,
r_differentiable=False,
c_differentiable=False,
atomic=True,
Expand Down
2 changes: 1 addition & 1 deletion deepmd/pt/model/atomic_model/base_atomic_model.py
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Expand Up @@ -176,7 +176,7 @@ def atomic_output_def(self) -> FittingOutputDef:
OutputVariableDef(
name="mask",
shape=[1],
reduciable=False,
reducible=False,
r_differentiable=False,
c_differentiable=False,
)
Expand Down
2 changes: 1 addition & 1 deletion deepmd/pt/model/atomic_model/linear_atomic_model.py
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Expand Up @@ -293,7 +293,7 @@ def fitting_output_def(self) -> FittingOutputDef:
OutputVariableDef(
name="energy",
shape=[1],
reduciable=True,
reducible=True,
r_differentiable=True,
c_differentiable=True,
)
Expand Down
2 changes: 1 addition & 1 deletion deepmd/pt/model/atomic_model/pairtab_atomic_model.py
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Expand Up @@ -125,7 +125,7 @@ def fitting_output_def(self) -> FittingOutputDef:
OutputVariableDef(
name="energy",
shape=[1],
reduciable=True,
reducible=True,
r_differentiable=True,
c_differentiable=True,
)
Expand Down
4 changes: 2 additions & 2 deletions deepmd/pt/model/model/transform_output.py
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Expand Up @@ -157,7 +157,7 @@ def fit_output_to_model_output(
vdef = fit_output_def[kk]
shap = vdef.shape
atom_axis = -(len(shap) + 1)
if vdef.reduciable:
if vdef.reducible:
kk_redu = get_reduce_name(kk)
model_ret[kk_redu] = torch.sum(vv.to(redu_prec), dim=atom_axis)
if vdef.r_differentiable:
Expand Down Expand Up @@ -196,7 +196,7 @@ def communicate_extended_output(
vv = model_ret[kk]
vdef = model_output_def[kk]
new_ret[kk] = vv
if vdef.reduciable:
if vdef.reducible:
kk_redu = get_reduce_name(kk)
new_ret[kk_redu] = model_ret[kk_redu]
# nf x nloc
Expand Down
4 changes: 2 additions & 2 deletions deepmd/pt/model/task/denoise.py
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Expand Up @@ -77,14 +77,14 @@ def output_def(self):
OutputVariableDef(
"updated_coord",
[3],
reduciable=False,
reducible=False,
r_differentiable=False,
c_differentiable=False,
),
OutputVariableDef(
"logits",
[-1],
reduciable=False,
reducible=False,
r_differentiable=False,
c_differentiable=False,
),
Expand Down
6 changes: 3 additions & 3 deletions deepmd/pt/model/task/dipole.py
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Expand Up @@ -66,10 +66,10 @@ class DipoleFittingNet(GeneralFitting):
Random seed.
r_differentiable
If the variable is differentiated with respect to coordinates of atoms.
Only reduciable variable are differentiable.
Only reducible variable are differentiable.
c_differentiable
If the variable is differentiated with respect to the cell tensor (pbc case).
Only reduciable variable are differentiable.
Only reducible variable are differentiable.
type_map: List[str], Optional
A list of strings. Give the name to each type of atoms.
"""
Expand Down Expand Up @@ -142,7 +142,7 @@ def output_def(self) -> FittingOutputDef:
OutputVariableDef(
self.var_name,
[3],
reduciable=True,
reducible=True,
r_differentiable=self.r_differentiable,
c_differentiable=self.c_differentiable,
),
Expand Down
2 changes: 1 addition & 1 deletion deepmd/pt/model/task/dos.py
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Expand Up @@ -91,7 +91,7 @@ def output_def(self) -> FittingOutputDef:
OutputVariableDef(
self.var_name,
[self.dim_out],
reduciable=True,
reducible=True,
r_differentiable=False,
c_differentiable=False,
),
Expand Down
4 changes: 2 additions & 2 deletions deepmd/pt/model/task/ener.py
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Expand Up @@ -163,14 +163,14 @@ def output_def(self):
OutputVariableDef(
"energy",
[1],
reduciable=True,
reducible=True,
r_differentiable=False,
c_differentiable=False,
),
OutputVariableDef(
"dforce",
[3],
reduciable=False,
reducible=False,
r_differentiable=False,
c_differentiable=False,
),
Expand Down
2 changes: 1 addition & 1 deletion deepmd/pt/model/task/invar_fitting.py
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Expand Up @@ -148,7 +148,7 @@ def output_def(self) -> FittingOutputDef:
OutputVariableDef(
self.var_name,
[self.dim_out],
reduciable=True,
reducible=True,
r_differentiable=True,
c_differentiable=True,
),
Expand Down
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