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Pull requests: grimme-lab/xtb

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Pull requests list

Fix ICE for ifx 2024.1.0
#1106 opened Sep 19, 2024 by foxtran Loading…
1
Add explanation for translation entropy constants documentation Improvements or additions to documentation
#1077 opened Aug 6, 2024 by TyBalduf Loading…
2
@TyBalduf
8
add json output for tblite enhancement New feature or request
#985 opened Mar 7, 2024 by Albkat Loading…
1
2
Fix metadynamics switchon
#803 opened Apr 12, 2023 by susilehtola Loading…
1
1
Sanitize unit test and increase # significant digits PC gradients
#721 opened Nov 17, 2022 by pultar Loading…
2
Adds output of Hessians to xtb when acting as an external program for Gaussian 16
#363 opened Oct 5, 2020 by clavigne Loading…
9
ProTip! Exclude everything labeled bug with -label:bug.