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aISS writes best structure in file format of input #919

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cplett merged 1 commit into grimme-lab:main from cplett:docking

Dec 4, 2023

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cplett commented Dec 4, 2023

If two different input formats are used, the one of the larger structure is taken.


          aISS writes best structure in file format of input

fe8056b

Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>

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MtoLStoN commented Dec 4, 2023

This is related to #893. LGTM.

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cplett merged commit 4c2176d into grimme-lab:main

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cplett deleted the docking branch

December 12, 2023 14:46

gorges97 pushed a commit to gorges97/xtb that referenced this pull request


          aISS writes best structure in file format of input (grimme-lab#919)

9c6387b

Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>

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