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pnnl / isicle Public

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Patch attribute parsing errors#48

Merged

jessbade merged 7 commits intomasterpnnl/isicle:masterfrom

patchpnnl/isicle:patchCopy head branch name to clipboard

Feb 28, 2025

Conversation Commits7 (7)Checks Files changed

Merged

Patch attribute parsing errors#48
jessbade merged 7 commits intomasterfrom
patch

Commits

Commits on Feb 27, 2025

Make linting changes only to conformers
jessbade
committed
Fix program to backend update propagation
jessbade
committed
Update XTB parse geom return type to conf ensemble; temp fix xtb timing, energy parsing
jessbade
committed

Commits on Feb 28, 2025

Update example file to reflect latest changes
jessbade
committed
Update conf ensemble funcs to support latest attr changes
jessbade
committed
Add csv file saving
jessbade
committed
Add save func for csv ext
jessbade
committed

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