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Issues: sevyharris/autoscience_workflow1
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Arkane completes before all of the overall TS optimatizations are complete
#7
opened Oct 17, 2022 by
sevyharris
Assess whether I can pick just the top ten conformers from Hotbit
#5
opened May 6, 2022 by
sevyharris
Replace Hotbit with a built-in ase calculator like LennardJones
enhancement
New feature or request
#3
opened Apr 1, 2022 by
sevyharris
Plot rotor scans to make sure the lowest energy configuration is included exactly
#2
opened Mar 17, 2022 by
sevyharris
Make a rule for getting the ranked parameter list
enhancement
New feature or request
#1
opened Mar 9, 2022 by
sevyharris
ProTip!
Adding no:label will show everything without a label.