fix(tf): prevent fitting_attr variable scope from becoming fitting_attr_1

[njzjz]

Fix #3928. Prevent fitting_attr from becoming fitting_attr_1.

Summary by CodeRabbit

• Refactor
  • Improved TensorFlow variable scope management by switching to tf.AUTO_REUSE to streamline code and reduce the likelihood of variable reuse conflicts.

[coderabbitai]

Walkthrough

The recent changes focus on modifying the reuse parameter in TensorFlow's tf.variable_scope function calls throughout multiple files in the deepmd module. Specifically, the parameter is set from a variable to tf.AUTO_REUSE for consistency and to potentially avoid errors related to variable reuse.

Changes

Files Modified	Change Summary
deepmd/tf/descriptor/se_a_mask.py	Changed reuse parameter in tf.variable_scope to tf.AUTO_REUSE.
deepmd/tf/fit/dos.py	Changed reuse parameter in tf.variable_scope to tf.AUTO_REUSE.
deepmd/tf/fit/ener.py	Changed reuse parameter in tf.variable_scope from a variable to tf.AUTO_REUSE.

Sequence Diagram(s)

[Not applicable: Changes involve simple substitutions in parameter values for existing function calls and do not modify control flow or functionalities substantially.]

Assessment against linked issues

Objective	Addressed	Explanation
Fix error when loading a model with the se_a_mask descriptor (#3928)	✅

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[coderabbitai]

Actionable comments posted: 3

Outside diff range and nitpick comments (10)

deepmd/tf/descriptor/se_a_mask.py (5)

Line range hint 124-124: Avoid using mutable data structures for argument defaults.

Replace the default value of exclude_types with None and initialize it within the function to avoid potential issues with mutable default arguments.

exclude_types: Optional[List[List[int]]] = None,

And initialize within the function:

if exclude_types is None:
    exclude_types = []

Tools

Ruff

315-315: Local variable t_aparam_nall is assigned to but never used

Remove assignment to unused variable t_aparam_nall

(F841)

---

Line range hint 129-129: Avoid using mutable data structures for argument defaults.

Replace the default value of layer_name with None and initialize it within the function to avoid potential issues with mutable default arguments.

layer_name: Optional[List[Optional[str]]] = None,

And initialize within the function:

if layer_name is None:
    layer_name = []

Tools

Ruff

315-315: Local variable t_aparam_nall is assigned to but never used

Remove assignment to unused variable t_aparam_nall

(F841)

---

Line range hint 185-188: Remove unused local variables.

The variables avg_zero and std_ones are assigned but never used.

- avg_zero = np.zeros([self.ntypes, self.ndescrpt]).astype(GLOBAL_NP_FLOAT_PRECISION)
- std_ones = np.ones([self.ntypes, self.ndescrpt]).astype(GLOBAL_NP_FLOAT_PRECISION)

Tools

Ruff

315-315: Local variable t_aparam_nall is assigned to but never used

Remove assignment to unused variable t_aparam_nall

(F841)

---

Line range hint 225-225: Add explicit stacklevel keyword argument to warnings.warn.

To ensure the warning points to the correct location in the code, add the stacklevel argument.

warnings.warn("The cutoff radius is not used for this descriptor", stacklevel=2)

Tools

Ruff

315-315: Local variable t_aparam_nall is assigned to but never used

Remove assignment to unused variable t_aparam_nall

(F841)

---

Line range hint 324-331: Remove unused local variables.

The variables t_rcut, t_ntypes, t_ndescrpt, and t_sel are assigned but never used.

- t_rcut = tf.constant(self.rcut, name="rcut", dtype=GLOBAL_TF_FLOAT_PRECISION)
- t_ntypes = tf.constant(self.ntypes, name="ntypes", dtype=tf.int32)
- t_ndescrpt = tf.constant(self.ndescrpt, name="ndescrpt", dtype=tf.int32)
- t_sel = tf.constant(self.sel_a, name="sel", dtype=tf.int32)

Tools

Ruff

315-315: Local variable t_aparam_nall is assigned to but never used

Remove assignment to unused variable t_aparam_nall

(F841)

deepmd/tf/fit/dos.py (4)

Line range hint 111-111: Avoid using mutable data structures for argument defaults.

Replace the default value of neuron with None and initialize it within the function to avoid potential issues with mutable default arguments.

neuron: Optional[List[int]] = None,

And initialize within the function:

if neuron is None:
    neuron = [120, 120, 120]

Tools

Ruff

443-443: Local variable t_dfparam is assigned to but never used

Remove assignment to unused variable t_dfparam

(F841)

---

444-444: Local variable t_daparam is assigned to but never used

Remove assignment to unused variable t_daparam

(F841)

---

445-445: Local variable t_numb_dos is assigned to but never used

Remove assignment to unused variable t_numb_dos

(F841)

---

Line range hint 325-328: Use ternary operator instead of if-else-block.

Replace the if-else block with a ternary operator for conciseness.

one_layer = one_layer_nvnmd if nvnmd_cfg.enable else one_layer_deepmd

Tools

Ruff

443-443: Local variable t_dfparam is assigned to but never used

Remove assignment to unused variable t_dfparam

(F841)

---

444-444: Local variable t_daparam is assigned to but never used

Remove assignment to unused variable t_daparam

(F841)

---

445-445: Local variable t_numb_dos is assigned to but never used

Remove assignment to unused variable t_numb_dos

(F841)

---

Line range hint 497-498: Combine nested if statements using and.

Combine the if statements for conciseness.

if self.layer_name is not None and self.layer_name[ii] is not None:

Tools

Ruff

443-443: Local variable t_dfparam is assigned to but never used

Remove assignment to unused variable t_dfparam

(F841)

---

444-444: Local variable t_daparam is assigned to but never used

Remove assignment to unused variable t_daparam

(F841)

---

445-445: Local variable t_numb_dos is assigned to but never used

Remove assignment to unused variable t_numb_dos

(F841)

---

Line range hint 623-629: Use contextlib.suppress instead of try-except-pass.

Use contextlib.suppress for cleaner exception handling.

from contextlib import suppress

with suppress(GraphWithoutTensorError):
    self.bias_dos = get_tensor_by_name_from_graph(
        graph, f"fitting_attr{suffix}/t_bias_dos"
    )

Tools

Ruff

443-443: Local variable t_dfparam is assigned to but never used

Remove assignment to unused variable t_dfparam

(F841)

---

444-444: Local variable t_daparam is assigned to but never used

Remove assignment to unused variable t_daparam

(F841)

---

445-445: Local variable t_numb_dos is assigned to but never used

Remove assignment to unused variable t_numb_dos

(F841)

deepmd/tf/fit/ener.py (1)

Line range hint 160-160: Avoid mutable data structures for argument defaults.

Replace mutable data structures with None and initialize within the function.

-        neuron: List[int] = [120, 120, 120],
-        atom_ener: List[float] = [],
+        neuron: Optional[List[int]] = None,
+        atom_ener: Optional[List[float]] = None,

        self.n_neuron = neuron if neuron is not None else [120, 120, 120]
        self.atom_ener_v = atom_ener if atom_ener is not None else []

Also applies to: 168-168

Tools

Ruff

537-537: Use key in dict instead of key in dict.keys()

Remove .keys()

(SIM118)

---

541-541: Local variable t_dfparam is assigned to but never used

Remove assignment to unused variable t_dfparam

(F841)

---

542-542: Local variable t_daparam is assigned to but never used

Remove assignment to unused variable t_daparam

(F841)

[coderabbitai]

Actionable comments posted: 3

Outside diff range and nitpick comments (5)

deepmd/tf/descriptor/se_a_mask.py (1)

Line range hint 325-332: Remove unused local variables.

The variables t_rcut, t_ntypes, t_ndescrpt, and t_sel are assigned but never used.

- t_rcut = tf.constant(
-     self.rcut,
-     name="rcut",
-     dtype=GLOBAL_TF_FLOAT_PRECISION,
- )
- t_ntypes = tf.constant(self.ntypes, name="ntypes", dtype=tf.int32)
- t_ndescrpt = tf.constant(self.ndescrpt, name="ndescrpt", dtype=tf.int32)
- t_sel = tf.constant(self.sel_a, name="sel", dtype=tf.int32)

Tools

Ruff

316-316: Local variable t_aparam_nall is assigned to but never used

Remove assignment to unused variable t_aparam_nall

(F841)

deepmd/tf/fit/ener.py (4)

Line range hint 535-537: Simplify nested if statements.

Combine the nested if statements into a single if statement.

-            if "t_bias_atom_e" in nvnmd_cfg.weight.keys():
+            if "t_bias_atom_e" in nvnmd_cfg.weight:

Tools

Ruff

537-537: Use key in dict instead of key in dict.keys()

Remove .keys()

(SIM118)

---

542-542: Local variable t_dfparam is assigned to but never used

Remove assignment to unused variable t_dfparam

(F841)

---

543-543: Local variable t_daparam is assigned to but never used

Remove assignment to unused variable t_daparam

(F841)

---

Line range hint 607-608: Simplify nested if statements.

Combine the nested if statements using and.

-        if (
-            nvnmd_cfg.enable
-            and nvnmd_cfg.quantize_descriptor
-            and nvnmd_cfg.restore_descriptor
-            and (nvnmd_cfg.version == 1)
-        ):
+        if nvnmd_cfg.enable and nvnmd_cfg.quantize_descriptor and nvnmd_cfg.restore_descriptor and (nvnmd_cfg.version == 1):

Tools

Ruff

537-537: Use key in dict instead of key in dict.keys()

Remove .keys()

(SIM118)

---

542-542: Local variable t_dfparam is assigned to but never used

Remove assignment to unused variable t_dfparam

(F841)

---

543-543: Local variable t_daparam is assigned to but never used

Remove assignment to unused variable t_daparam

(F841)

---

Line range hint 398-401: Use ternary operator.

Replace the if-else block with a ternary operator.

-        if nvnmd_cfg.enable:
-            one_layer = one_layer_nvnmd
-        else:
-            one_layer = one_layer_deepmd
+        one_layer = one_layer_nvnmd if nvnmd_cfg.enable else one_layer_deepmd

Tools

Ruff

537-537: Use key in dict instead of key in dict.keys()

Remove .keys()

(SIM118)

---

542-542: Local variable t_dfparam is assigned to but never used

Remove assignment to unused variable t_dfparam

(F841)

---

543-543: Local variable t_daparam is assigned to but never used

Remove assignment to unused variable t_daparam

(F841)

---

Line range hint 1034-1037: Use ternary operator.

Replace the if-else block with a ternary operator.

-            if sys.pbc:
-                box = test_data["box"][:numb_test]
-            else:
-                box = None
+            box = test_data["box"][:numb_test] if sys.pbc else None

Tools

Ruff

537-537: Use key in dict instead of key in dict.keys()

Remove .keys()

(SIM118)

---

542-542: Local variable t_dfparam is assigned to but never used

Remove assignment to unused variable t_dfparam

(F841)

---

543-543: Local variable t_daparam is assigned to but never used

Remove assignment to unused variable t_daparam

(F841)

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.87%. Comparing base (20aeaf8) to head (70d4d4e).
Report is 113 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #3930      +/-   ##
==========================================
- Coverage   82.88%   82.87%   -0.01%     
==========================================
  Files         520      520              
  Lines       50679    50678       -1     
  Branches     3015     3015              
==========================================
- Hits        42003    42001       -2     
+ Misses       7740     7738       -2     
- Partials      936      939       +3     

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

[njzjz]

It looks something goes wrong in the UT...

[coderabbitai]

Actionable comments posted: 2

Outside diff range and nitpick comments (4)

deepmd/tf/descriptor/se_a_mask.py (4)

Line range hint 325-325: Remove unused local variable.

The variable t_rcut is assigned but never used.

-            t_rcut = tf.constant(
-                self.rcut,
-                name="rcut",
-                dtype=GLOBAL_TF_FLOAT_PRECISION,
-            )

Tools

Ruff

314-314: Local variable t_aparam_nall is assigned to but never used

Remove assignment to unused variable t_aparam_nall

(F841)

---

Line range hint 330-330: Remove unused local variable.

The variable t_ntypes is assigned but never used.

-            t_ntypes = tf.constant(self.ntypes, name="ntypes", dtype=tf.int32)

Tools

Ruff

314-314: Local variable t_aparam_nall is assigned to but never used

Remove assignment to unused variable t_aparam_nall

(F841)

---

Line range hint 331-331: Remove unused local variable.

The variable t_ndescrpt is assigned but never used.

-            t_ndescrpt = tf.constant(self.ndescrpt, name="ndescrpt", dtype=tf.int32)

Tools

Ruff

314-314: Local variable t_aparam_nall is assigned to but never used

Remove assignment to unused variable t_aparam_nall

(F841)

---

Line range hint 332-332: Remove unused local variable.

The variable t_sel is assigned but never used.

-            t_sel = tf.constant(self.sel_a, name="sel", dtype=tf.int32)

Tools

Ruff

314-314: Local variable t_aparam_nall is assigned to but never used

Remove assignment to unused variable t_aparam_nall

(F841)