fix: manage testing models in a standard way#4028
fix: manage testing models in a standard way#4028wanghan-iapcm merged 16 commits intodeepmodeling:develfrom
Conversation
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
WalkthroughWalkthroughThe recent changes enhance the testing framework and input handling for the DeepMD library. Key updates include improved tensor reshaping for dimensional consistency, consolidation of model test configurations into YAML files, and restructuring of test classes for streamlined testing processes. These modifications aim to improve maintainability and robustness, aligning with best practices for deep learning workflows while facilitating easier management of model test cases. Changes
Sequence Diagram(s)sequenceDiagram
participant TestSuite
participant CaseManager
participant ModelLoader
TestSuite->>CaseManager: Retrieve test cases
CaseManager->>ModelLoader: Load model based on case
ModelLoader-->>CaseManager: Return model instance
CaseManager-->>TestSuite: Provide model for testing
TestSuite->>TestSuite: Execute test scenarios
Assessment against linked issues
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Actionable comments posted: 3
Outside diff range, codebase verification and nitpick comments (22)
source/tests/infer/test_models.py (20)
1-1: Add a module docstring.Consider adding a module-level docstring to provide an overview of the test module.
2-3: Remove unnecessary blank line.Remove the unnecessary blank line after the import statement.
- import unittest - + import unittest
4-7: Remove unnecessary blank line.Remove the unnecessary blank line after the import statement.
- import numpy as np - + import numpy as np
8-10: Combine import statements.Combine the import statements from the same module into a single statement.
- from deepmd.infer.deep_eval import ( - DeepEval, - ) + from deepmd.infer.deep_eval import DeepEval
11-13: Combine import statements.Combine the import statements from the same module into a single statement.
- from deepmd.infer.deep_pot import ( - DeepPot, - ) + from deepmd.infer.deep_pot import DeepPot
15-17: Combine import statements.Combine the import statements from the same module into a single statement.
- from ..consistent.common import ( - parameterized, - ) + from ..consistent.common import parameterized
18-20: Combine import statements.Combine the import statements from the same module into a single statement.
- from .case import ( - get_cases, - ) + from .case import get_cases
24-28: Add a docstring for the class.Consider adding a docstring to provide an overview of the test class.
32-38: Add a docstring for the method.Consider adding a docstring to provide an overview of the setup method.
39-42: Add a docstring for the method.Consider adding a docstring to provide an overview of the teardown method.
43-51: Useself.assertIsInstanceinstead ofassert.For consistency and better error messages, use
self.assertIsInstanceinstead ofassert.- assert isinstance(self.dp, DeepPot) + self.assertIsInstance(self.dp, DeepPot)
53-84: Add a docstring for the method.Consider adding a docstring to provide an overview of the test method.
86-131: Add a docstring for the method.Consider adding a docstring to provide an overview of the test method.
133-143: Add a docstring for the method.Consider adding a docstring to provide an overview of the test method.
Tools
Ruff
137-137: Loop control variable
iinot used within loop bodyRename unused
iito_ii(B007)
145-184: Rename unused loop variableii.The loop variable
iiis not used within the loop body. Rename it to_iito indicate that it is unused.- for ii, result in enumerate(self.case.results): + for _ii, result in enumerate(self.case.results):Tools
Ruff
145-145: Loop control variable
iinot used within loop bodyRename unused
iito_ii(B007)
186-213: Add a docstring for the method.Consider adding a docstring to provide an overview of the test method.
214-247: Add a docstring for the method.Consider adding a docstring to provide an overview of the test method.
248-286: Add a docstring for the method.Consider adding a docstring to provide an overview of the test method.
289-304: Add a docstring for the class.Consider adding a docstring to provide an overview of the test class.
305-312: Add a docstring for the method.Consider adding a docstring to provide an overview of the test method.
source/tests/infer/fparam_aparam.yaml (2)
1-7: Consider adding comments for clarity.Adding comments to explain the purpose of
min_nbor_distand its properties can improve readability.
1998-2033: Consider adding comments for clarity.Adding comments to explain the purpose of each property in the
model_def_scriptsection can improve readability.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #4028 +/- ##
==========================================
+ Coverage 82.93% 82.95% +0.01%
==========================================
Files 522 522
Lines 51036 51039 +3
Branches 3028 3028
==========================================
+ Hits 42325 42337 +12
+ Misses 7762 7756 -6
+ Partials 949 946 -3 ☔ View full report in Codecov by Sentry. |
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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Actionable comments posted: 3
Outside diff range, codebase verification and nitpick comments (2)
source/tests/infer/test_models.py (2)
25-31: Class documentation is missing.Consider adding a docstring to the
TestDeepPotclass to describe its purpose and usage.""" Test cases for the DeepPot class. """
321-336: Class documentation is missing.Consider adding a docstring to the
TestDeepPotNeighborListclass to describe its purpose and usage.""" Test cases for the DeepPot class with neighbor list. """
njzjz
changed the title
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Fix deepmodeling#2103. Migrate three models (se_e2_a, se_e2_r, and fparam_aparam) for the Python unit tests. Fix several bugs. Old files are kept until the C++ tests are also migrated. Note that several models (for example, the dipole model due to deepmodeling#3672) cannot be serialized yet. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit ## Summary by CodeRabbit - **New Features** - Introduced a structured framework for managing and testing models with YAML files. - Added comprehensive configurations for energy calculations and molecular simulations in YAML format. - Implemented new test cases for the `DeepPot` and `DeepPotNeighborList` classes. - **Bug Fixes** - Improved robustness in tensor reshaping, resolving potential dimension mismatches. - **Tests** - Enhanced unit tests with a case-based approach for better adaptability and maintainability. - Consolidated tests by relocating obsolete classes to streamline the test suite. - **Chores** - Updated deserialization functions for better type safety and input handling. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
3 participants
Fix #2103. Migrate three models (se_e2_a, se_e2_r, and fparam_aparam) for the Python unit tests. Fix several bugs. Old files are kept until the C++ tests are also migrated.
Note that several models (for example, the dipole model due to #3672) cannot be serialized yet.
Summary by CodeRabbit
Summary by CodeRabbit
New Features
DeepPotandDeepPotNeighborListclasses.Bug Fixes
Tests
Chores