Issues: openforcefield/openff-bespokefit
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Provide a simple path to retrieving cached datasets, or package them with BespokeFit
enhancement
New feature or request
#322
opened Feb 16, 2024 by
j-wags
Automate running Psi4-based fits using default installation instructions
#305
opened Dec 4, 2023 by
mattwthompson
Optionally skip individual torsions when QC step fails
enhancement
New feature or request
#295
opened Oct 31, 2023 by
mattwthompson
Error with linear angle during QC generation within a torsion drive
#294
opened Oct 31, 2023 by
eva-not
Make BespokeFit continue running if there are connectivity rearrangements in only some fragments
enhancement
New feature or request
#282
opened Aug 4, 2023 by
j-wags
Have connectivity rearrangement error give more informative report
enhancement
New feature or request
#281
opened Aug 4, 2023 by
j-wags
Introduce groups/collections/projects for a series of calculations
#273
opened Jul 13, 2023 by
jthorton
Fit / Conformer Generation for Long Flexible Molecules
external-dependencies
#255
opened Apr 26, 2023 by
MaTiHo
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