[pull] main from grimme-lab:main #241
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* Better support for finding custom lapack implementaion Signed-off-by: Sebastian Ehlert <sehlert@microsoft.com> * fix ternary condition Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> --------- Signed-off-by: Sebastian Ehlert <sehlert@microsoft.com> Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> Co-authored-by: albert <92109627+Albkat@users.noreply.github.com>
* add finalize_xtb for dynamic termination Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * add num_grad_chrg for CEH gradients Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * Test CI * Renamed file ceh.grad to ceh.charges.numgrad * add CLI description Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * Modified order of ceh numgrad written to file --------- Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> Co-authored-by: lukaswittmann <mail@lukaswittmann.com> Co-authored-by: Lukas Wittmann <wittmann@uni-bonn.de>
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