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Pull requests: grimme-lab/xtb

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Pull requests list

Small speed-up of gradient for non-PBC case
#1272 opened Apr 23, 2025 by foxtran Loading…
Speed-up gradient evaluation parallel Parallelization
#1253 opened Apr 4, 2025 by foxtran Loading… v6.7.2
13
Microoptimizations of scc_core
#1248 opened Apr 1, 2025 by foxtran Loading…
4
Implement parallelization for hydrogen bond list setup in gfnff_hbset
#1240 opened Mar 27, 2025 by Thomas3R • Draft
18
Update metaopt algorithm
#1233 opened Mar 25, 2025 by foxtran Loading…
4
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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