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Lately I've noticed an stochastic failure of one of my unit tests. I think this is due to the TINKER version update and their geometry optimization code being changed, but I can't prove it.
> test_engine.TestAmber99SB.test_optimized_geometries
>
> Traceback (most recent call last):
> File "/home/travis/miniconda/envs/forcebalance_env/lib/python2.7/unittest/case.py", line 329, in run
> testMethod()
> File "test/test_engine.py", line 139, in test_optimized_geometries
> File "/home/travis/miniconda/envs/forcebalance_env/lib/python2.7/unittest/case.py", line 561, in assertAlmostEqual
> raise self.failureException(msg)
> AssertionError: -61.8518871 != -61.820866873804967 within 0.001 delta : TINKER optimized energies do not match the reference```
The text was updated successfully, but these errors were encountered:
Lately I've noticed an stochastic failure of one of my unit tests. I think this is due to the TINKER version update and their geometry optimization code being changed, but I can't prove it.
The text was updated successfully, but these errors were encountered: