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Have coverage report identify parameters by SMIRKS instead of parameter ID
#97
opened Aug 4, 2021 by
j-wags
Refactor
openff-benchmark optimize execute
to loop through molecules, then specs
#89
opened Jun 17, 2021 by
dotsdl
General-purpose coverage analyzer for OpenFF, GAFF, others
season-2
#87
opened Jun 14, 2021 by
dotsdl
openff-benchmark optimize export
is very slow; should be parallelized
#79
opened May 15, 2021 by
dotsdl
Add "canary" tests for eg. geometry optimization against manually-calculated results
#76
opened Apr 29, 2021 by
j-wags
Include mirror-image checking in RMS calcs for conformer deduplication
priority-high
#57
opened Feb 13, 2021 by
j-wags
Make single-file installers have a friendlier default folder + base env name
#44
opened Jan 26, 2021 by
j-wags
OpenFF Toolkit writes coordinates for benzene even if it doesn't have coordinates
#33
opened Jan 14, 2021 by
j-wags
Workflow Component : Analysis and report generation
priority-high
workflow-component
#13
opened Nov 10, 2020 by
dotsdl
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