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--ptb --hess --raman segfaults for larger molecules: stack-allocated tmp2s in mmlpopanalysis.F90
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#1442 In grimme-lab/xtb;Single-atom geometry optimization fails with gfortran
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#1440 In grimme-lab/xtb;ptb not working anymore with newest conda built (Jun 10 2026)
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#1422 In grimme-lab/xtb;Mangled geometry output in latest build
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#1420 In grimme-lab/xtb;- Status: Open.#1417 In grimme-lab/xtb;
Incorrect checksum for Linux build of 6.7.1
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#1411 In grimme-lab/xtb;xTB bug with v6.7.1 from Conda
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#1410 In grimme-lab/xtb;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;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 developersStatus: Open.#1390 In grimme-lab/xtb;File descriptor leak in C-API
C-APIConcerns the ISO-C layerConcerns the ISO-C layerunconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#1388 In grimme-lab/xtb;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 developersStatus: Open.#1386 In grimme-lab/xtb;GFN-FF: --grad can produce NaN/exploding gradients for exactly collinear/degenerate linear fragments (CO₂); tiny perturbation removes NaNs
method: GFN-FFRelated to the GFN-FF methodRelated to the GFN-FF methodunconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#1384 In grimme-lab/xtb;