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Pull requests: grimme-lab/xtb
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ptb: make tmp2s allocatable, fix stack overflow in mmlpopanalysis
#1444
opened Sep 4, 2026 by
sreekanth221998
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Fix uninitialized optimizer status for single-atom systems (gfortran bug)
#1441
opened Aug 25, 2026 by
mcbennet
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Ensure a restart file is written after convergence failure
#1436
opened Aug 12, 2026 by
TyBalduf
Contributor
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Hessian Rot/Trans Projection after Mass-weighting
#1435
opened Aug 11, 2026 by
chselz
Contributor
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Preserve atoms in fragmented GFN-FF Hessians
#1432
opened Aug 7, 2026 by
TyBalduf
Contributor
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GPU acceleration for GFN0/1/2 SCF, gradient and AES via a CUDA-C cuSolver/cuBLAS shim
#1418
opened Jul 4, 2026 by
Prasanna163
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4 tasks done
read dot files from geometry file directory
#1399
opened Apr 15, 2026 by
chselz
Contributor
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Add support of framework Accelerate for MacOS
#1371
opened Dec 14, 2025 by
foxtran
Contributor
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add json output for tblite
enhancement
New feature or request
#985
opened Mar 7, 2024 by
Albkat
Member
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