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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
1.41k stars 486 forks source link

chore: replace `reduciable` with `reducible` #3888

Closed njzjz closed 1 week ago

njzjz commented 2 weeks ago

Fix the spelling as suggested by https://github.com/deepmodeling/deepmd-kit/pull/3867#discussion_r1642260309.

Summary by CodeRabbit

These changes improve the clarity and correctness of the codebase, ensuring that attribute names are consistent and accurately reflect their intended functionality.

coderabbitai[bot] commented 2 weeks ago
Walkthrough ## Walkthrough This update corrects a typo across multiple files in the `deepmd` codebase, specifically changing the attribute name `reduciable` to `reducible`. This correction ensures consistency in the codebase and affects logic related to the reducibility of various output variables in models, fitting procedures, inferences, and tests. ## Changes | File or Group of Files | Change Summary | |-----------------------------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------| | `deepmd/dpmodel/atomic_model/base_atomic_model.py` | Corrected the `reduciable` attribute to `reducible` in `atomic_output_def`. | | `deepmd/dpmodel/atomic_model/linear_atomic_model.py`, …/pairtab_atomic_model.py | Corrected the `reduciable` attribute to `reducible` in fitting output definitions. | | `deepmd/dpmodel/fitting/dipole_fitting.py`, …/invar_fitting.py`, …/polarizability_fitting.py` | Corrected the `reduciable` attribute to `reducible` for differentiation-related variables and output definitions. | | `deepmd/dpmodel/model/transform_output.py` | Changed `reduciable` to `reducible` within functions affecting output transformation. | | `deepmd/dpmodel/output_def.py` | Corrected `reduciable` to `reducible` across the class `OutputVariableDef` and related functions. | | `deepmd/infer/deep_dos.py`, …/deep_polar.py`, …/deep_pot.py`, …/deep_tensor.py` | Corrected `reduciable` to `reducible` within the `output_def` functions for various inference tasks. | | `deepmd/pt/model/atomic_model/base_atomic_model.py` | Changed `reduciable` to `reducible` in `atomic_output_def`. | | `deepmd/pt/model/atomic_model/linear_atomic_model.py`, …/pairtab_atomic_model.py` | Corrected `reduciable` to `reducible` in the `OutputVariableDef` within fitting output definitions. | | `deepmd/pt/model/model/transform_output.py` | Changed `reduciable` to `reducible` in functions handling model output transformations. | | `deepmd/pt/model/task/denoise.py`, …/dos.py`, …/ener.py`, …/invar_fitting.py`, …/polarizability.py` | Changed `reduciable` to `reducible` in multiple `output_def` functions affecting various tasks. | | `source/tests/common/dpmodel/test_dp_atomic_model.py`, …/test_output_def.py` | Corrected the `reduciable` attribute to `reducible` within test cases. | | `source/tests/pt/model/test_atomic_model_atomic_stat.py`, …/test_atomic_model_global_stat.py` | Corrected `reduciable` to `reducible` in `OutputVariableDef` declarations within test files. | | `source/tests/pt/model/test_dp_atomic_model.py`, …/test_linear_atomic_model_stat.py` | Corrected `reduciable` to `reducible` in specific test functions. |
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 0c472d1596ae24b5b548ae6ae38688dbab911de5 and 9a9b941379f5d0786d19412ed3c9abe8ab7687f9.
Files selected for processing (29) * deepmd/dpmodel/atomic_model/base_atomic_model.py (1 hunks) * deepmd/dpmodel/atomic_model/linear_atomic_model.py (1 hunks) * deepmd/dpmodel/atomic_model/pairtab_atomic_model.py (1 hunks) * deepmd/dpmodel/fitting/dipole_fitting.py (2 hunks) * deepmd/dpmodel/fitting/invar_fitting.py (1 hunks) * deepmd/dpmodel/fitting/polarizability_fitting.py (1 hunks) * deepmd/dpmodel/model/transform_output.py (2 hunks) * deepmd/dpmodel/output_def.py (11 hunks) * deepmd/infer/deep_dos.py (1 hunks) * deepmd/infer/deep_polar.py (1 hunks) * deepmd/infer/deep_pot.py (2 hunks) * deepmd/infer/deep_tensor.py (1 hunks) * deepmd/infer/deep_wfc.py (1 hunks) * deepmd/pt/model/atomic_model/base_atomic_model.py (1 hunks) * deepmd/pt/model/atomic_model/linear_atomic_model.py (1 hunks) * deepmd/pt/model/atomic_model/pairtab_atomic_model.py (1 hunks) * deepmd/pt/model/model/transform_output.py (2 hunks) * deepmd/pt/model/task/denoise.py (1 hunks) * deepmd/pt/model/task/dipole.py (2 hunks) * deepmd/pt/model/task/dos.py (1 hunks) * deepmd/pt/model/task/ener.py (1 hunks) * deepmd/pt/model/task/invar_fitting.py (1 hunks) * deepmd/pt/model/task/polarizability.py (1 hunks) * source/tests/common/dpmodel/test_dp_atomic_model.py (1 hunks) * source/tests/common/dpmodel/test_output_def.py (15 hunks) * source/tests/pt/model/test_atomic_model_atomic_stat.py (1 hunks) * source/tests/pt/model/test_atomic_model_global_stat.py (1 hunks) * source/tests/pt/model/test_dp_atomic_model.py (1 hunks) * source/tests/pt/model/test_linear_atomic_model_stat.py (2 hunks)
Files skipped from review due to trivial changes (9) * deepmd/dpmodel/atomic_model/linear_atomic_model.py * deepmd/dpmodel/model/transform_output.py * deepmd/infer/deep_polar.py * deepmd/infer/deep_pot.py * deepmd/infer/deep_tensor.py * deepmd/infer/deep_wfc.py * deepmd/pt/model/atomic_model/pairtab_atomic_model.py * deepmd/pt/model/model/transform_output.py * source/tests/common/dpmodel/test_dp_atomic_model.py
Additional context used
Ruff
deepmd/pt/model/task/dos.py
48-48: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 58-58: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function
deepmd/pt/model/task/denoise.py
32-32: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function
deepmd/pt/model/task/invar_fitting.py
89-89: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 99-99: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function
deepmd/pt/model/task/dipole.py
82-82: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 91-91: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function
source/tests/pt/model/test_linear_atomic_model_stat.py
179-179: Local variable `f` is assigned to but never used (F841) Remove assignment to unused variable `f`
deepmd/dpmodel/fitting/dipole_fitting.py
92-92: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 105-105: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function
deepmd/pt/model/task/ener.py
50-50: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function
deepmd/dpmodel/fitting/invar_fitting.py
120-120: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 135-135: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function
deepmd/pt/model/task/polarizability.py
86-86: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 95-95: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function
deepmd/dpmodel/atomic_model/base_atomic_model.py
40-40: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 41-41: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 87-87: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 97-97: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 201-201: Use `key in dict` instead of `key in dict.keys()` (SIM118) Remove `.keys()` --- 247-247: Use `key in dict` instead of `key in dict.keys()` (SIM118) Remove `.keys()`
deepmd/dpmodel/fitting/polarizability_fitting.py
97-97: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 110-110: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function
source/tests/pt/model/test_atomic_model_atomic_stat.py
171-171: Local variable `f` is assigned to but never used (F841) Remove assignment to unused variable `f` --- 341-341: Local variable `f` is assigned to but never used (F841) Remove assignment to unused variable `f`
deepmd/dpmodel/output_def.py
107-107: Use `key in dict` instead of `key in dict.keys()` (SIM118) Remove `.keys()` --- 436-436: Loop control variable `kk` not used within loop body (B007) Rename unused `kk` to `_kk`
source/tests/pt/model/test_atomic_model_global_stat.py
173-173: Local variable `f` is assigned to but never used (F841) Remove assignment to unused variable `f` --- 490-490: Local variable `at` is assigned to but never used (F841) Remove assignment to unused variable `at`
deepmd/pt/model/atomic_model/base_atomic_model.py
80-80: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 81-81: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 95-95: Local variable `ntypes` is assigned to but never used (F841) Remove assignment to unused variable `ntypes` --- 129-129: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 139-139: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 254-254: Use `key in dict` instead of `key in dict.keys()` (SIM118) Remove `.keys()` --- 542-542: Use `key in dict` instead of `key in dict.keys()` (SIM118) Remove `.keys()` --- 543-543: Use `key in dict` instead of `key in dict.keys()` (SIM118) Remove `.keys()`
source/tests/common/dpmodel/test_output_def.py
482-482: Local variable `context` is assigned to but never used (F841) Remove assignment to unused variable `context` --- 492-492: Local variable `context` is assigned to but never used (F841) Remove assignment to unused variable `context` --- 496-496: Local variable `context` is assigned to but never used (F841) Remove assignment to unused variable `context` --- 509-509: Local variable `context` is assigned to but never used (F841) Remove assignment to unused variable `context` --- 522-522: Local variable `context` is assigned to but never used (F841) Remove assignment to unused variable `context` --- 608-608: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 609-609: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function --- 661-661: Local variable `nall` is assigned to but never used (F841) Remove assignment to unused variable `nall` --- 693-693: Do not use mutable data structures for argument defaults (B006) Replace with `None`; initialize within function
Additional comments not posted (32)
deepmd/pt/model/task/dos.py (1)
`94-94`: Correct spelling change from `reduciable` to `reducible` enhances consistency and correctness.
deepmd/infer/deep_dos.py (1)
`51-51`: Correct spelling change from `reduciable` to `reducible` enhances consistency and correctness.
deepmd/pt/model/task/denoise.py (1)
`80-80`: Correct spelling change from `reduciable` to `reducible` enhances consistency and correctness. Also applies to: 87-87
deepmd/pt/model/task/invar_fitting.py (1)
`151-151`: Correct spelling change from `reduciable` to `reducible` enhances consistency and correctness.
deepmd/pt/model/task/dipole.py (2)
`69-69`: Corrected the spelling of "reducible" in the comments describing the properties of `r_differentiable` and `c_differentiable`. Also applies to: 72-72 --- `145-145`: Corrected the spelling of "reducible" in the `output_def` method. This change aligns with the stated PR objectives and ensures consistency across the codebase.
source/tests/pt/model/test_linear_atomic_model_stat.py (1)
`55-55`: Corrected the spelling of "reducible" in the `output_def` method for both `FooFittingA` and `FooFittingB` classes. This change aligns with the stated PR objectives and ensures consistency across the codebase. Also applies to: 107-107
source/tests/pt/model/test_dp_atomic_model.py (1)
`174-174`: Corrected the spelling of "reducible" in the `test_excl_consistency` method. This change aligns with the stated PR objectives and ensures consistency across the codebase.
deepmd/dpmodel/fitting/dipole_fitting.py (2)
`79-79`: Corrected the spelling of "reducible" in the comments describing the properties of `r_differentiable` and `c_differentiable`. Also applies to: 82-82 --- `175-175`: Corrected the spelling of "reducible" in the `output_def` method. This change aligns with the stated PR objectives and ensures consistency across the codebase.
deepmd/pt/model/task/ener.py (2)
`166-166`: Corrected typo in the `OutputVariableDef` for "energy". --- `173-173`: Corrected typo in the `OutputVariableDef` for "dforce".
deepmd/dpmodel/fitting/invar_fitting.py (1)
`204-204`: Corrected typo in the `OutputVariableDef`.
deepmd/pt/model/task/polarizability.py (1)
`219-219`: Corrected typo in the `OutputVariableDef` for "polarizability".
deepmd/dpmodel/atomic_model/base_atomic_model.py (1)
`114-114`: Corrected typo in the `OutputVariableDef` for "mask".
deepmd/dpmodel/fitting/polarizability_fitting.py (3)
Line range hint `75-117`: Constructor logic for unsupported configurations is correctly implemented. --- `218-218`: Spelling correction from `reduciable` to `reducible` is correctly applied. --- Line range hint `218-333`: The `call` method is well-structured and correctly implements the model computation logic.
deepmd/dpmodel/atomic_model/pairtab_atomic_model.py (1)
`102-102`: Spelling correction from `reduciable` to `reducible` is correctly applied.
source/tests/pt/model/test_atomic_model_atomic_stat.py (1)
Line range hint `1-400`: The test cases are comprehensive and correctly test the functionality of atomic models.
deepmd/dpmodel/output_def.py (6)
`68-68`: Corrected spelling from `reduciable` to `reducible`. --- `169-169`: Corrected spelling from `reduciable` to `reducible` in the class `OutputVariableDef`. Also applies to: 195-195, 211-211 --- `410-410`: Corrected spelling from `reduciable` to `reducible` and made logical adjustments in the `do_reduce` function. Also applies to: 415-415 --- `432-432`: Corrected spelling from `reduciable` to `reducible` in the `do_mask` function. Also applies to: 442-442 --- `461-461`: Corrected spelling from `reduciable` to `reducible` and made logical adjustments in the `do_derivative` function. Also applies to: 473-473, 488-488, 498-498 --- `173-173`: Ensure consistency in the logical conditions related to `reducible` and `atomic`. Also applies to: 216-216
source/tests/pt/model/test_atomic_model_global_stat.py (3)
`60-60`: Corrected typo in the attribute name enhances code readability and consistency. --- `67-67`: Typo correction aligns with the project's standards for attribute names. --- `74-74`: Spelling correction ensures consistency in attribute naming across the module.
deepmd/pt/model/atomic_model/linear_atomic_model.py (1)
`296-296`: Corrected attribute name spelling improves consistency and readability.
deepmd/pt/model/atomic_model/base_atomic_model.py (1)
`179-179`: Corrected the typo from 'reduciable' to 'reducible' in the `atomic_output_def` method.
source/tests/common/dpmodel/test_output_def.py (1)
`43-43`: Corrected the typo from 'reduciable' to 'reducible' in various test definitions. Also applies to: 52-52, 61-61, 70-70, 78-78, 104-108, 163-167
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codecov[bot] commented 2 weeks ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 82.74%. Comparing base (e2b659a) to head (9a9b941). Report is 1 commits behind head on devel.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3888 +/- ## ========================================== + Coverage 82.71% 82.74% +0.02% ========================================== Files 517 518 +1 Lines 50139 50215 +76 Branches 2984 2984 ========================================== + Hits 41472 41548 +76 Misses 7757 7757 Partials 910 910 ```

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