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Pull requests: grimme-lab/xtb

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Pull requests list

gfnff_shake_fix
#1402 opened Apr 28, 2026 by Ehsanam1773 Loading…
3
read dot files from geometry file directory
#1399 opened Apr 15, 2026 by chselz Contributor Loading…
1
Implementation of O1NumHess algorithm
#1381 opened Jan 27, 2026 by lmseidler Member Loading…
43
Failure amid $fix atoms and many disconnected fragments when optimizing with the L-ANC
#1379 opened Jan 20, 2026 by DanielWicz Contributor Loading…
2
Add support of framework Accelerate for MacOS
#1371 opened Dec 14, 2025 by foxtran Contributor Loading…
1
17
Remove CPCM-X library
#1325 opened Jul 2, 2025 by foxtran Contributor Loading…
14
Fix copying of TMolecule
#1292 opened May 21, 2025 by foxtran Contributor Loading…
4
add json output for tblite enhancement New feature or request
#985 opened Mar 7, 2024 by Albkat Member Loading…
1
2
Fix metadynamics switchon
#803 opened Apr 12, 2023 by susilehtola Contributor Loading…
1
1
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