If constrains are set in the refinement step now the same constrains are set in the postprocess via the usage of xtb with orca as a driver.#145
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jonathan-schoeps merged 8 commits intogrimme-lab:mainfrom Jan 7, 2026
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… xtb with orca as a driver to set the same constrains during postprocess. Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
…ns are enabled Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
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Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
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Dec 17, 2025
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
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Looks good in general, thanks for the contribution!
Haven't had a look at the tests yet.
Have you tried if it's principally working as of now already?
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looks good so far, only some minor things from my side
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Thanks for looking into this as well, @lmseidler! |
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And as always: Please add your changes to https://github.com/grimme-lab/MindlessGen/blob/main/CHANGELOG.md |
…timize in orca.py Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
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Changelog is updated and the suggestions are implemented thank you for your reviews |
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And the test are working |
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@lmseidler, can you check the tests?
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
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The requested changes are now implemented. I had to update every test due to the changes. |
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LGTM |
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Jan 2, 2026
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probably not super important but i would like the test code to be consistent as much as possible
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Thanks for checking the tests, @lmseidler! @jonathan-schoeps Can you fix them, and then we should be done? |
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
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@marcelmbn could you approve the PR once again? I can not merge right now. |
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Feel free to merge! |
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* Remove need for constraints and specific compositions (#143) * initial implementation of constraint input Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de> * improve code Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de> * added CHANGELOG and formatted it Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de> * remove need for fixed composition and exact number of atoms Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de> --------- Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de> * If constrains are set in the refinement step now the same constrains are set in the postprocess via the usage of xtb with orca as a driver. (#145) * If constrains are set during refinement the postprocess step now uses xtb with orca as a driver to set the same constrains during postprocess. Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Implemented tests for the orca as a driver run when distance constrains are enabled Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Fix for the windows python crash in testsuit Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Try to fix for the windows python crash in testsuit Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Removal of copied code Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Implementation of comments from the Pull request, less complicated optimize in orca.py Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Implemented requested changes and updated tests Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * changed the test_orca.py testsuite to match the test_xtb.py tests Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> --------- Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> --------- Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de> Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> Co-authored-by: Jonathan Schöps <106986430+jonathan-schoeps@users.noreply.github.com>
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