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CEH gradients#1153

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Albkat wants to merge 7 commits intogrimme-lab:maingrimme-lab/xtb:mainfrom Albkat:ceh_numgradAlbkat/xtb:ceh_numgradCopy head branch name to clipboard

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Commits on Jan 9, 2025

• add finalize_xtb for dynamic termination

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  Albkat

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• add num_grad_chrg for CEH gradients

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  Albkat

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• Test CI

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Commits on Jan 10, 2025

• Renamed file ceh.grad to ceh.charges.numgrad

  lukaswittmann

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• add CLI description

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  Albkat

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• Modified order of ceh numgrad written to file

  lukaswittmann

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• Merge branch 'ceh_numgrad' of github.com:Albkat/xtb into ceh_numgrad

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