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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 487 forks source link

chore(pt): lower the atol for dpa2 test #3785

Closed iProzd closed 2 months ago

iProzd commented 2 months ago

Opened an issue about this: https://github.com/deepmodeling/deepmd-kit/issues/3786

Summary by CodeRabbit

coderabbitai[bot] commented 2 months ago
Walkthrough ## Walkthrough The recent changes focus on adjusting the tolerance levels in the `test_dpa2.py` file. Specifically, the `atol` method in `SomeClass` now returns `1e-8` instead of `1e-10` for `float64` precision, and the `test_consistency` function has its `atol` value changed from `1e-11` to `1e-8`. These modifications aim to relax the tolerance criteria for numerical comparisons, potentially reducing false negatives in test results. ## Changes | File | Change Summary | |------------------------------------------|-------------------------------------------------------------------------------| | `.../descriptor/test_dpa2.py` | `atol` method in `SomeClass` now returns `1e-8` instead of `1e-10` for `float64` precision. | | `.../descriptor/test_dpa2.py` | `test_consistency` function adjusted `atol` value from `1e-11` to `1e-8`. |
Recent Review Details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 2bf07698a878e967adcfce858e92e5a3c496e734 and da19ff85636832ab46547d1ae42a5c1ecdc967df.
Files selected for processing (2) * source/tests/consistent/descriptor/test_dpa2.py (1 hunks) * source/tests/pt/model/test_dpa2.py (1 hunks)
Additional comments not posted (2)
source/tests/pt/model/test_dpa2.py (1)
`89-89`: Change in `atol` value for `float64` precision is appropriate and aligns with the PR objective.
source/tests/consistent/descriptor/test_dpa2.py (1)
`388-388`: Change in `atol` value for `float64` precision is appropriate and aligns with the PR objective.
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codecov[bot] commented 2 months ago

Codecov Report

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

Project coverage is 81.35%. Comparing base (2bf0769) to head (da19ff8).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3785 +/- ## ========================================== - Coverage 82.49% 81.35% -1.14% ========================================== Files 515 515 Lines 48642 48620 -22 Branches 2980 2969 -11 ========================================== - Hits 40126 39555 -571 - Misses 7605 8105 +500 - Partials 911 960 +49 ```

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