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Pull requests: grimme-lab/xtb

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Pull requests list

Include PTB in README.md and references.bib documentation Improvements or additions to documentation
#1128 opened Nov 6, 2024 by marcelmbn Loading…
@marcelmbn
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
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