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[DNM] lower limit to openff version?

Open mikemhenry opened this issue 1 year ago • 4 comments
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mikemhenry avatar Apr 19 '24 15:04 mikemhenry

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
@@            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 Coverage Δ
fast-tests 92.13% <ø> (?)
slow-tests ?

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codecov[bot] avatar Apr 19 '24 15:04 codecov[bot]

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 avatar Apr 19 '24 18:04 mikemhenry

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

mikemhenry avatar Apr 19 '24 18:04 mikemhenry

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.

IAlibay avatar Apr 21 '24 11:04 IAlibay