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Pull requests: grimme-lab/xtb

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Pull requests list

Control GFN-FF printing with verbosity setting
#1438 opened Aug 12, 2026 by TyBalduf Contributor Loading…
Allow GFN-FF selection from xcontrol
#1437 opened Aug 12, 2026 by TyBalduf Contributor Loading…
Ensure a restart file is written after convergence failure
#1436 opened Aug 12, 2026 by TyBalduf Contributor Loading…
1
Hessian Rot/Trans Projection after Mass-weighting
#1435 opened Aug 11, 2026 by chselz Contributor Loading…
1
Fix file descriptor leak
#1434 opened Aug 10, 2026 by TyBalduf Contributor Loading…
1
1
Update tblite dependency to v0.7.0
#1433 opened Aug 9, 2026 by thfroitzheim Member • Draft
Preserve atoms in fragmented GFN-FF Hessians
#1432 opened Aug 7, 2026 by TyBalduf Contributor Loading…
1
2
Stabilize periodic GFN-FF optimization
#1430 opened Aug 7, 2026 by TyBalduf Contributor • Draft
GPU acceleration for GFN0/1/2 SCF, gradient and AES via a CUDA-C cuSolver/cuBLAS shim
#1418 opened Jul 4, 2026 by Prasanna163 Loading…
4 tasks done
1
Fix and modernize the dormant GPU/cuSolver build
#1416 opened Jun 23, 2026 by Prasanna163 Loading…
1
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 and model Hessian refactor
#1381 opened Jan 27, 2026 by lmseidler Member Loading…
57
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…
5
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
ProTip! What’s not been updated in a month: updated:<2026-07-12.