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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

+182-61

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Commits on Jan 9, 2025

• add finalize_xtb for dynamic termination

  Show description for 41b752c
  Albkat

  committed
  41b752c

• add num_grad_chrg for CEH gradients

  Show description for 1186b5a
  Albkat

  committed
  1186b5a

• Test CI

  Albkat

  committed
  b6ea21b

Commits on Jan 10, 2025

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

  lukaswittmann

  committed
  e72b3d2

• add CLI description

  Show description for 7972c2d
  Albkat

  committed
  7972c2d

• Modified order of ceh numgrad written to file

  lukaswittmann

  committed
  7a1f224

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

  lukaswittmann

  committed
  0bc6bd2