OpenFreeEnergy / openfe

The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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[DNM] lower limit to openff version? #837

Open mikemhenry opened 2 months ago

mikemhenry commented 2 months ago

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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 92.13%. Comparing base (3b76941) to head (6779e09).

:exclamation: Current head 6779e09 differs from pull request most recent head be403e4. Consider uploading reports for the commit be403e4 to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #837 +/- ## ========================================== - Coverage 94.13% 92.13% -2.01% ========================================== Files 134 134 Lines 9786 9786 ========================================== - Hits 9212 9016 -196 - Misses 574 770 +196 ``` | [Flag](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/837/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | Coverage Δ | | |---|---|---| | [fast-tests](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/837/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | `92.13% <ø> (?)` | | | [slow-tests](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/837/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | `?` | | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#carryforward-flags-in-the-pull-request-comment) to find out more.

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mikemhenry commented 2 months ago

ERROR openfe/tests/protocols/test_openmm_equil_rfe_protocols.py::test_tip4p_check_vsite_parameters - ValueError: No registered small molecule template generators could load force field 'openff-2.1.1'

we can't use openff-toolkit =0.13.x

mikemhenry commented 2 months ago

Well at least not with openff-2.1.1 ff, so since that is the only error, it might work with an older ff version

IAlibay commented 2 months ago

I'm really not sure how 0.13 handles things like NAGL - it might be best not to go below 0.14 if we can avoid it.