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grimme-lab / xtb Public

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Update metaopt algorithm#1233

Open

foxtran wants to merge 15 commits intogrimme-lab:maingrimme-lab/xtb:mainfrom

foxtran:fix/metaopt-random-shiftfoxtran/xtb:fix/metaopt-random-shiftCopy head branch name to clipboard

Conversation Commits15 (15)Checks Files changed

Open

Update metaopt algorithm#1233
foxtran wants to merge 15 commits intogrimme-lab:mainfrom
foxtran:fix/metaopt-random-shift

Commits

Commits on May 13, 2025

Reduce number of random_number call
foxtran
committed
Implement is_fixed
foxtran
committed
Skip fixed atoms in metaopt
foxtran
committed
Shift atoms more actively
foxtran
committed
Do not define 'is' twice
foxtran
committed
Add random_generators for generating normal distribution
foxtran
committed
Sample structures using normal distribution
foxtran
committed
Show RMSD between structures before and after optimization
foxtran
committed
Flush everything (metaopt)
foxtran
committed
Print header only for verbose output
foxtran
committed
Licen -> License
foxtran
committed
Use width from metedyn for determining sigma of random dispalcement
foxtran
committed
global_width should be used
foxtran
committed
Use dp instead wp
foxtran
committed
Do not stop metaopt if one of structures was failed to converge
foxtran
committed

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