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Pull requests: grimme-lab/xtb

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Pull requests list

Solvation printout, fix for #1185
#1219 opened Mar 13, 2025 by lukaswittmann Loading…
1
Use user provided nb for EEQ constraint
#1218 opened Mar 13, 2025 by rasmusslothlundkvist Loading…
1
1
Fix the dependencies on their newest version for meson and cmake
#1215 opened Mar 11, 2025 by thfroitzheim Loading… v6.7.2
3
2
Fix imaginary frequencies
#1210 opened Mar 5, 2025 by foxtran Loading…
1
3
Increase threshold for lowest frequencies
#1205 opened Feb 27, 2025 by foxtran Loading…
1
1
Speed-up hot path of GFN2 geometry optimization driver: optimization Related to the geometry optimization driver
#1178 opened Feb 5, 2025 by foxtran Loading… v6.7.2
26
Add explanation for translation entropy constants documentation Improvements or additions to documentation
#1077 opened Aug 6, 2024 by TyBalduf Loading…
2
@TyBalduf
9
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
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