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Pull requests: grimme-lab/xtb

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Pull requests list

Avoid meson 1.8.1
#1300 opened May 31, 2025 by foxtran Loading…
Avoid some heavy instructions in xtb/hamiltonian
#1299 opened May 31, 2025 by foxtran Loading…
Update deriv_atm_triple subroutine
#1298 opened May 31, 2025 by foxtran Loading…
Fix copying of TMolecule
#1292 opened May 21, 2025 by foxtran Loading…
Exclude to-self bond in 3B-bond correction list b3list
#1289 opened May 16, 2025 by Thomas3R Loading…
Add in-source Tracy profiler
#1284 opened May 14, 2025 by foxtran Loading…
2
Implement parallelization for hydrogen bond list setup in gfnff_hbset
#1240 opened Mar 27, 2025 by Thomas3R • Draft
17
Update metaopt algorithm
#1233 opened Mar 25, 2025 by foxtran Loading…
5
Fix imaginary frequencies
#1210 opened Mar 5, 2025 by foxtran Loading…
1
3
Check all frequencies in detrotra
#1205 opened Feb 27, 2025 by foxtran Loading…
1
7
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
Adds output of Hessians to xtb when acting as an external program for Gaussian 16
#363 opened Oct 5, 2020 by clavigne Loading…
1
10
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