fix(test): make unit tests deterministic

[njzjz]

Fix #3847. This PR makes all unit tests deterministic. We have found non-deterministic unit tests have more disadvantages than advantages. Read more: https://softwareengineering.stackexchange.com/questions/221632/testing-deterministic-or-non-deterministic

Summary by CodeRabbit

• Tests
  • Introduced a global seed for consistent random number generation across various test files.
  • Updated the initialization of random tensors to include a generator parameter seeded with the global seed.
  • Adjusted epsilon values and setup methods in specific test cases for accuracy and consistency.

[coderabbitai[bot]]

Walkthrough

## Walkthrough The recent changes in the test files primarily involve introducing a global seed for `torch.Generator` to ensure consistent and reproducible random number generation across various test cases. This modification addresses occasional unit test failures by standardizing the initialization of random tensors. ## Changes | File Path | Change Summary | |---------------------------------------------------|-------------------------------------------------------------------------------| | `source/tests/pt/model/test_null_input.py` | Introduced global seed for `torch.Generator` and updated `torch.rand` calls. | | `source/tests/pt/model/test_permutation.py` | Added global seed for `torch.Generator` and updated `torch.rand` calls. | | `source/tests/pt/model/test_permutation_denoise.py`| Added global seed for `torch.Generator` and updated `torch.rand` calls. | | `source/tests/pt/model/test_region.py` | Introduced global seed for `torch.Generator` in specific test methods. | | `source/tests/pt/model/test_rot.py` | Added global seed for `torch.Generator` and updated `torch.rand` calls. | | `source/tests/pt/model/test_rot_denoise.py` | Added global seed for `torch.Generator` and updated `torch.rand` calls. | | `source/tests/pt/model/test_smooth.py` | Introduced global seed for `torch.Generator`, adjusted epsilon values. | | `source/tests/pt/model/test_smooth_denoise.py` | Added global seed for `torch.Generator` and updated `torch.rand` calls. | | `source/tests/pt/model/test_trans.py` | Introduced global seed for `torch.Generator` and updated `torch.rand` calls. | | `source/tests/pt/model/test_trans_denoise.py` | Added global seed for `torch.Generator` and updated `torch.rand` calls. | | `source/tests/pt/model/test_unused_params.py` | Introduced global seed for `torch.Generator` and updated `torch.rand` calls. | ## Assessment against linked issues | Objective | Addressed | Explanation | |---------------------------------------------------------------------------|-----------|------------------------------------------------------| | Ensure consistent random number generation across tests (#3847) | ✅ | | | Address occasional unit test failures due to random number inconsistencies (#3847) | ✅ | |

---

Recent review details

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Commits

Files that changed from the base of the PR and between 30b6f0f718335916e5eb7303434f17ec6e632bce and c03ec57349792c427d445165974311a861264b47.

Files selected for processing (16)

* source/tests/pt/model/test_dipole_fitting.py (5 hunks) * source/tests/pt/model/test_ener_spin_model.py (2 hunks) * source/tests/pt/model/test_forward_lower.py (2 hunks) * source/tests/pt/model/test_linear_atomic_model.py (2 hunks) * source/tests/pt/model/test_make_hessian_model.py (3 hunks) * source/tests/pt/model/test_null_input.py (3 hunks) * source/tests/pt/model/test_permutation.py (2 hunks) * source/tests/pt/model/test_permutation_denoise.py (2 hunks) * source/tests/pt/model/test_region.py (3 hunks) * source/tests/pt/model/test_rot.py (3 hunks) * source/tests/pt/model/test_rot_denoise.py (3 hunks) * source/tests/pt/model/test_smooth.py (4 hunks) * source/tests/pt/model/test_smooth_denoise.py (3 hunks) * source/tests/pt/model/test_trans.py (2 hunks) * source/tests/pt/model/test_trans_denoise.py (2 hunks) * source/tests/pt/model/test_unused_params.py (2 hunks)

Files skipped from review as they are similar to previous changes (15)

* source/tests/pt/model/test_dipole_fitting.py * source/tests/pt/model/test_ener_spin_model.py * source/tests/pt/model/test_forward_lower.py * source/tests/pt/model/test_make_hessian_model.py * source/tests/pt/model/test_null_input.py * source/tests/pt/model/test_permutation.py * source/tests/pt/model/test_permutation_denoise.py * source/tests/pt/model/test_region.py * source/tests/pt/model/test_rot.py * source/tests/pt/model/test_rot_denoise.py * source/tests/pt/model/test_smooth.py * source/tests/pt/model/test_smooth_denoise.py * source/tests/pt/model/test_trans.py * source/tests/pt/model/test_trans_denoise.py * source/tests/pt/model/test_unused_params.py

Additional comments not posted (2)

source/tests/pt/model/test_linear_atomic_model.py (2)

`35-37`: Introduce a global seed for deterministic tests. This change is crucial for achieving deterministic behavior in tests, which aligns with the PR's objective to address non-deterministic unit tests. --- `197-198`: Use of global seed in random number generation. Proper use of the `GLOBAL_SEED` to ensure that the random number generation is consistent across test runs. This is a good practice for maintaining the reproducibility of tests.

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[codecov[bot]]

Codecov Report

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

Project coverage is 82.66%. Comparing base (eb474d4) to head (c03ec57). Report is 120 commits behind head on devel.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## devel #3856 +/- ## ========================================== - Coverage 82.67% 82.66% -0.01% ========================================== Files 515 517 +2 Lines 49549 49724 +175 Branches 2989 2989 ========================================== + Hits 40965 41105 +140 - Misses 7673 7709 +36 + Partials 911 910 -1 ```

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

[njzjz]

Several tests in test_smooth failed using today as the seed...

FAILED source/tests/pt/model/test_smooth.py::TestEnergyModelDPA1::test - AssertionError: Tensor-likes are not close!

Mismatched elements: 2 / 30 (6.7%)
Greatest absolute difference: 4.697115381646633e-05 at index (4, 2) (up to 1e-05 allowed)
Greatest relative difference: 7.770803885056612e-05 at index (2, 2) (up to 0 allowed)

FAILED source/tests/pt/model/test_smooth.py::TestEnergyModelDPA1Excl12::test - AssertionError: Tensor-likes are not close!

Mismatched elements: 2 / 30 (6.7%)
Greatest absolute difference: 3.200459405494627e-05 at index (4, 2) (up to 1e-05 allowed)
Greatest relative difference: 5.073069526107276e-05 at index (4, 2) (up to 0 allowed)
FAILED source/tests/pt/model/test_smooth.py::TestEnergyModelDPA2_2::test - AssertionError: Tensor-likes are not close!

Mismatched elements: 4 / 30 (13.3%)
Greatest absolute difference: 5.451339182582782e-05 at index (4, 2) (up to 1e-05 allowed)
Greatest relative difference: 5.638892512663301e-05 at index (4, 2) (up to 0 allowed)

FAILED source/tests/pt/model/test_smooth.py::TestEnergyModelDPA1Excl1::test - AssertionError: Tensor-likes are not close!

Mismatched elements: 2 / 30 (6.7%)
Greatest absolute difference: 7.867066788103116e-05 at index (4, 2) (up to 1e-05 allowed)
Greatest relative difference: 0.00022819964422492295 at index (2, 2) (up to 0 allowed)

[njzjz]

fyi @iProzd

[wanghan-iapcm]

Several tests in test_smooth failed using today as the seed...

FAILED source/tests/pt/model/test_smooth.py::TestEnergyModelDPA1::test - AssertionError: Tensor-likes are not close!

Mismatched elements: 2 / 30 (6.7%)
Greatest absolute difference: 4.697115381646633e-05 at index (4, 2) (up to 1e-05 allowed)
Greatest relative difference: 7.770803885056612e-05 at index (2, 2) (up to 0 allowed)

FAILED source/tests/pt/model/test_smooth.py::TestEnergyModelDPA1Excl12::test - AssertionError: Tensor-likes are not close!

Mismatched elements: 2 / 30 (6.7%)
Greatest absolute difference: 3.200459405494627e-05 at index (4, 2) (up to 1e-05 allowed)
Greatest relative difference: 5.073069526107276e-05 at index (4, 2) (up to 0 allowed)
FAILED source/tests/pt/model/test_smooth.py::TestEnergyModelDPA2_2::test - AssertionError: Tensor-likes are not close!

Mismatched elements: 4 / 30 (13.3%)
Greatest absolute difference: 5.451339182582782e-05 at index (4, 2) (up to 1e-05 allowed)
Greatest relative difference: 5.638892512663301e-05 at index (4, 2) (up to 0 allowed)

FAILED source/tests/pt/model/test_smooth.py::TestEnergyModelDPA1Excl1::test - AssertionError: Tensor-likes are not close!

Mismatched elements: 2 / 30 (6.7%)
Greatest absolute difference: 7.867066788103116e-05 at index (4, 2) (up to 1e-05 allowed)
Greatest relative difference: 0.00022819964422492295 at index (2, 2) (up to 0 allowed)

we may decrease the epsilon to reduce the difference..

[anyangml]

shall we provide a global rand seed for all the tests?

so if one wants to change the seed he/she needs to change only one line, rather than replace all the 20240604 strings across the code.

we should parameterize the seed, also make it dynamic by pulling the current date if possible. That way, it's reproducible and covers more test cases.

[njzjz]

make it dynamic by pulling the current date if possible

This will make the tests fail on random days, which should not be used in the automatic CI environment.

[njzjz]

we may decrease the epsilon to reduce the difference..

I changed from 1e-5 to 1e-6 but seems not working.

[njzjz]

Several tests in test_smooth failed using today as the seed...

I just realized that I forgot to set generator for torch.randint.