Skip to content

Pull requests: grimme-lab/xtb

New pull request New
15 Open 584 Closed
15 Open 584 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Automatic setup of commit hooks to ensure signoff
#1383 opened Jan 30, 2026 by lmseidler Loading…
11
Implementation of O1NumHess algorithm
#1381 opened Jan 27, 2026 by lmseidler Loading…
3
Failure amid $fix atoms and many disconnected fragments when optimizing with the L-ANC
#1379 opened Jan 20, 2026 by DanielWicz Loading…
2
Update dependencies
#1374 opened Dec 16, 2025 by thfroitzheim • Draft v6.7.2
5
31
Add support of framework Accelerate for MacOS
#1371 opened Dec 14, 2025 by foxtran Loading…
1
13
Remove CPCM-X library
#1325 opened Jul 2, 2025 by foxtran Loading…
14
Fix copying of TMolecule
#1292 opened May 21, 2025 by foxtran Loading…
3
Add in-source Tracy profiler
#1284 opened May 14, 2025 by foxtran Loading…
8
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…
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
ProTip! Exclude everything labeled bug with -label:bug.