perses
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test_relative_setup_charge_change failure
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
Apparently we need to pin the OpenmmForceFields version as well, until we can support the latest OpenFF toolkit version.
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.
Solved with #1124