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[DNM] lower limit to openff version?
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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).
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@@ Coverage Diff @@
## main #837 +/- ##
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- Coverage 94.13% 92.13% -2.01%
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Files 134 134
Lines 9786 9786
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- Hits 9212 9016 -196
- Misses 574 770 +196
| Flag | Coverage Δ | |
|---|---|---|
| fast-tests | 92.13% <ø> (?) |
|
| slow-tests | ? |
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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
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
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.