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Unexpected Optimized Structure from GFN2-xTB

Status: Open.

#1395 In grimme-lab/xtb;

· murilucass opened on Mar 19, 2026

Intermittent segfault using --bhess

buildBuild system related issues (OS, compilers, meson)Build system related issues (OS, compilers, meson)

Status: Open.

#1391 In grimme-lab/xtb;

· lmseidler opened on Feb 18, 2026

ifx 2025.3 cannot compile generate_wsc.f90

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1390 In grimme-lab/xtb;

· chemsh opened on Feb 13, 2026

File descriptor leak in C-API

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1388 In grimme-lab/xtb;

· chemsh opened on Feb 10, 2026

gfn2 failing with 6.7.1 in windows conda

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1386 In grimme-lab/xtb;

· jouteurestaque opened on Feb 6, 2026

GFN-FF: --grad can produce NaN/exploding gradients for exactly collinear/degenerate linear fragments (CO₂); tiny perturbation removes NaNs

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1384 In grimme-lab/xtb;

· flucket opened on Feb 2, 2026

Stars instead of numbers in the geom-opt task in periodic SCF FF (--gnfff) calculation.

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1382 In grimme-lab/xtb;

· vvchaban opened on Jan 29, 2026

xtbopt.xyz output broken

buildBuild system related issues (OS, compilers, meson)Build system related issues (OS, compilers, meson)

Status: Open.

#1380 In grimme-lab/xtb;

· lmseidler opened on Jan 26, 2026

Restart information always implicitly used

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1378 In grimme-lab/xtb;

· lmseidler opened on Jan 20, 2026

List of BLAS/LAPACK calls without explicit interfaces

Status: Open.

#1375 In grimme-lab/xtb;

· foxtran opened on Dec 19, 2025

Cancel jobs from previous push

Status: Open.

#1367 In grimme-lab/xtb;

· foxtran opened on Nov 27, 2025

New release to include newer dependencies and works for GCC-14.2

Status: Open.

#1359 In grimme-lab/xtb;

· sassy-crick opened on Nov 20, 2025