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test_relative_setup_charge_change failure

Open mikemhenry opened this issue 2 years ago • 2 comments

CI has a failing test: https://github.com/choderalab/perses/actions/runs/3101942658/jobs/5023771528#step:9:322

         old_system_charge_sum = sum([old_nbf.getParticleParameters(i)[0].value_in_unit_system(unit.md_unit_system) for i in range(old_nbf.getNumParticles())])
        new_system_charge_sum = sum([old_nbf.getParticleParameters(i)[0].value_in_unit_system(unit.md_unit_system) for i in range(new_nbf.getNumParticles())])
        charge_diff = int(old_system_charge_sum - new_system_charge_sum)
>       assert np.isclose(charge_diff, 0), f"charge diff is {charge_diff} but should be zero."
E       AssertionError: charge diff is -1 but should be zero.
E       assert False
E        +  where False = <function isclose at 0x7fb46cc7f820>(-1, 0)
E        +    where <function isclose at 0x7fb46cc7f820> = <module 'numpy' from '/usr/share/miniconda/envs/test/lib/python3.9/site-packages/numpy/__init__.py'>.isclose

mikemhenry avatar Oct 04 '22 06:10 mikemhenry

Apparently we need to pin the OpenmmForceFields version as well, until we can support the latest OpenFF toolkit version.

ijpulidos avatar Oct 10 '22 20:10 ijpulidos

There are two problems in the latest CI. One with openff.units imports and another which is the one directly linked here. They might be related.

ijpulidos avatar Oct 10 '22 20:10 ijpulidos

Solved with #1124

mikemhenry avatar Dec 15 '22 14:12 mikemhenry