Include tests based on OpenFF Evaluator and Recharge #252
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mattwthompson
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Mar 8, 2022
| - ndcctools | ||
| - geometric | ||
| - gromacs =2019.1 | ||
| - openff-toolkit >=0.10.3|<=0.10.0 | ||
| - openff-evaluator-base |
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At the moment, the base package includes everything but Yank: https://github.com/conda-forge/openff-evaluator-feedstock/blob/69bed47741bb2b8660fe8347d642d51553cab802/recipe/meta.yaml
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leeping
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Based on #249 and also has #251 included
from @j-wags: Issues remaining to this being merged:
openff.recharge.esp.storage.exceptions.IncompatibleDBVersionand may need a new data file