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Include tests based on OpenFF Evaluator and Recharge #252

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merged 5 commits into from
Dec 6, 2022

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mattwthompson
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@mattwthompson mattwthompson commented Mar 8, 2022

Based on #249 and also has #251 included

from @j-wags: Issues remaining to this being merged:

  • A torsionprofile test is failing because an OE license is needed (or we could switch to use SDF instead of mol2 in the failing test) (cc To-do items for Github Actions CI #199)
  • the evaluator test takes 7-10 minutes to run
  • The Recharge test raises openff.recharge.esp.storage.exceptions.IncompatibleDBVersion and may need a new data file

- ndcctools
- geometric
- gromacs =2019.1
- openff-toolkit >=0.10.3|<=0.10.0
- openff-evaluator-base
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@leeping leeping merged commit 791fdf9 into leeping:master Dec 6, 2022
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3 participants