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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/dp): add universal uts for all models #3873

Closed iProzd closed 3 months ago

iProzd commented 3 months ago

Add universal uts for all models/atomic models:

Add rot_invariant outdef attribute to automately determine if the variable is rotationally invariant. Add translated_output_def to pt models to get translated outdef variable.

Fix bugs when adding ut:

In progressing (later merged in this PR):

May need help: script module API test in model uts are excluded because of long processing time. I've tried to only get torch.jit.script once, but it still doesn't work.

Note force/virial autodiff/rot test in dipole/polar need further deduction.

Summary by CodeRabbit

coderabbitai[bot] commented 3 months ago
Walkthrough ## Walkthrough The recent updates focus on enhancing the testing framework for `deepmd` models, incorporating tests for precision, equivariance, and various model parameters. Additionally, new test cases for atomic models and fitting parameters are added, along with outlines for energy and spin models. Code improvements also include setting the `TEST_DEVICE` based on environment variables and enabling GPU utilization in GitHub workflows. ## Changes | File / Path | Summary | |----------------------------------------------------|------------------------------------------------------------------------------------------------------------------------| | `source/tests/universal/common/cases/model/utils.py` | New imports, class attributes related to precision control, and test methods for permutation, translation, rotation, smoothing, and autodiff. | | `source/tests/universal/dpmodel/atomc_model/test_atomic_model.py` | Introduced test cases for energy, dipole, DOS, polarizability, and ZBL atomic models. | | `source/tests/universal/dpmodel/descriptor/test_descriptor.py` | Added imports and updated functions for parameterizing various descriptor classes. | | `source/tests/universal/dpmodel/fitting/test_fitting.py` | Added new functions for parameterizing fitting scenarios and updated test classes to incorporate these functions. | | `source/tests/universal/dpmodel/model/test_model.py` | Introduced test cases for energy and spin energy models with setup functions. | | `source/tests/universal/dpmodel/utils/test_type_embed.py` | Added a conditional test skip based on `TEST_DEVICE` value in the `TestTypeEmbd` class. | | `source/tests/utils.py` | Logic for setting `TEST_DEVICE` based on the `CUDA_VISIBLE_DEVICES` environment variable. | | `.github/workflows/test_cuda.yml` | Added `CUDA_VISIBLE_DEVICES: 0` to environment variables to enable GPU usage. |
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 28d32bad06cc9fbfe9b49c716a04465158f927ad and 383828110e728558eaad3b1616e58cd245670681.
Files selected for processing (1) * .github/workflows/test_cuda.yml (1 hunks)
Files skipped from review due to trivial changes (1) * .github/workflows/test_cuda.yml
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codecov[bot] commented 3 months ago

Codecov Report

Attention: Patch coverage is 98.70968% with 2 lines in your changes missing coverage. Please review.

Project coverage is 82.88%. Comparing base (58b8944) to head (3838281). Report is 115 commits behind head on devel.

Files with missing lines Patch % Lines
deepmd/dpmodel/model/spin_model.py 94.28% 2 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3873 +/- ## ========================================== + Coverage 82.72% 82.88% +0.15% ========================================== Files 519 519 Lines 50539 50666 +127 Branches 3017 3015 -2 ========================================== + Hits 41810 41993 +183 + Misses 7793 7739 -54 + Partials 936 934 -2 ```

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njzjz commented 3 months ago

I think we can skip the dpmodel tests on the CUDA machine.