8000 Pull requests · grimme-lab/xtb · GitHub

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Fix atom-order-dependent nitrogen EEQ hardness
#1519zarkoivkovicc opened Nov 8, 2026
Preserve amide hydrogen-bond acidity corrections
#1518zarkoivkovicc opened Nov 8, 2026
Choose default fragment charges independently of atom order
#1517zarkoivkovicc opened Nov 8, 2026
Accelerate SCC for tighter charge convergence
#1453foxtran opened Sep 23, 2026Contributor
Fix for constrained optimization - Issue 1445
#1451hagenmuenkler opened Sep 18, 2026
2
Stabilize periodic GFN-FF optimization
#1430TyBalduf opened Aug 7, 2026Contributor
GPU acceleration for GFN0/1/2 SCF, gradient and AES via a CUDA-C cuSolver/cuBLAS shim
#1418Prasanna163 opened Jul 4, 20264 tasks done
1
Fix and modernize the dormant GPU/cuSolver build
#1416Prasanna163 opened Jun 23, 2026
1
gfnff_shake_fix
#1402Ehsanam1773 opened Apr 28, 2026
3
read dot files from geometry file directory
#1399chselz opened Apr 15, 2026Contributor
1
Add support of framework Accelerate for MacOS
#1371foxtran opened Dec 14, 2025Contributor
17
Remove CPCM-X library
#1325foxtran opened Jul 2, 2025Contributor
14
add json output for tblite
#985Albkat opened Mar 7, 2024Member
2
Fix metadynamics switchon
#803susilehtola opened Apr 12, 2023Contributor
1

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