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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
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test(pt): add common test case for model/atomic model #3767

Closed njzjz closed 3 months ago

njzjz commented 3 months ago

Fix #3501. Fix #3517. Fix #3518.

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Commits Files that changed from the base of the PR and between 694d50015c6a2c8aaa6586e9bdda712729fe9e0c and 7cb00b9c2ed3f20a4a23b99b3fa32cc914a4fb35.

Walkthrough

The recent changes involve improvements across various components related to atomic models, model testing, and utility functions. These updates include additions like new methods for model classes, expanded functionalities for building neighbor lists, and the introduction of SPDX license identifiers in test modules.

Changes

Files Affected Summary of Changes
deepmd/dpmodel/model/make_model.py - Added a new method get_ntypes to class CM for determining the number of types.
source/tests/universal/common/backend.py
source/tests/universal/dpmodel/backend.py		 - Introduced test case classes BackendTestCase and DPTestCase with extended functionalities for testing modules.
source/tests/universal/common/cases/atomic_model/utils.py
source/tests/universal/common/cases/model/utils.py		 - Added AtomicModelTestCase and ModelTestCase classes with common test cases and methods for atomic and general models, respectively.
source/tests/universal/pt/backend.py - Introduced PTTestCase class for testing PyTorch modules with methods for module scripting, deserialization, and JIT testing.

Assessment against linked issues

Objective Addressed Explanation
Test serialization & deserialization (#3501) ✅
Test get_sel, get_type, etc. for models (#3517) ❓ The changes focus on general model testing functionalities; it's unclear if specific tests for get_sel, get_type, etc., have been added.
Test JIT interface for all models (#3518) ✅

The recent code changes align well with the objectives outlined in the linked issues, particularly in enhancing serialization/deserialization tests and ensuring JIT interface testing for all models. However, the specific testing for get_sel, get_type, and similar functions needs further verification for clarity.

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codecov[bot] commented 3 months ago

Codecov Report

Attention: Patch coverage is 94.44444% with 1 line in your changes missing coverage. Please review.

Project coverage is 74.42%. Comparing base (d62a41f) to head (7cb00b9). Report is 142 commits behind head on devel.

Files Patch % Lines
deepmd/dpmodel/utils/nlist.py 88.88% 1 Missing :warning:

:exclamation: There is a different number of reports uploaded between BASE (d62a41f) and HEAD (7cb00b9). Click for more details.

HEAD has 20 uploads less than BASE | Flag | BASE (d62a41f) | HEAD (7cb00b9) | |------|------|------| ||28|8|
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3767 +/- ## ========================================== - Coverage 82.58% 74.42% -8.17% ========================================== Files 515 515 Lines 48796 48795 -1 Branches 2982 2982 ========================================== - Hits 40300 36317 -3983 - Misses 7585 11775 +4190 + Partials 911 703 -208 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

njzjz commented 3 months ago

3763 has fixed the tests, so I'll not resolve it in this PR.

njzjz commented 3 months ago

  1. As @wanghan-iapcm said, if we want to add a test, such as permutation invariance, the standard way is to add a common test method in AtomicModelTestCase right?

    1. If one model has different behavior to test a common test method, such as forward_lower test for SpinModel, it's expected to overwrite the method in SpinModel's test case. Is it right?

You are correct.