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How to solve this error when using xtb (version 6.7.1) for optimization

Status: Open.

#1314 In grimme-lab/xtb;

· HNZ-1994 opened on Jun 19, 2025

how to fix atoms in 6.7.1

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

Status: Open.

#1311 In grimme-lab/xtb;

· iawnix opened on Jun 15, 2025

JSON dipole printout does not take into account structure optimisation

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

Status: Open.

#1301 In grimme-lab/xtb;

· FaustoMercierFanAccount opened on Jun 2, 2025

Request for a Workable Release Source Code

Status: Open.

#1295 In grimme-lab/xtb;

· zbaibg opened on May 24, 2025

Outdated mctc-lib

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

Status: Open.

#1291 In grimme-lab/xtb;

· foxtran opened on May 18, 2025

Reproducible Docker-based XTB@GPU build and numerical discrepancies vs. CPU version

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

Status: Open.

#1290 In grimme-lab/xtb;

· GliderHX opened on May 18, 2025

<code>bench.xyz/1707_0569xWATER.xyz</code> can not be optimized with GFN-FF

method: GFN-FFRelated to the GFN-FF methodRelated to the GFN-FF method

Status: Open.

#1286 In grimme-lab/xtb;

· foxtran opened on May 16, 2025

Docking: <code>--nfinal 0</code> flag is ignored when <code>--fast</code> is specified afterward

bugSomething isn't workingSomething isn't working

method: aiSSIssues related to the aiSS docking moduleIssues related to the aiSS docking module

Status: Open.

#1280 In grimme-lab/xtb;

· marvinfriede opened on May 12, 2025

GFN-FF: Wrong number of hydrogen bonds and therefore errors in energies

method: GFN-FFRelated to the GFN-FF methodRelated to the GFN-FF method

Status: Open.

#1262 In grimme-lab/xtb;

· gasevic opened on Apr 11, 2025

GFN-FF: NaN bonded atm energy

method: GFN-FFRelated to the GFN-FF methodRelated to the GFN-FF method

Status: Open.

#1261 In grimme-lab/xtb;

· gasevic opened on Apr 11, 2025

xTB properties - polarizability tensor

easy to fixThis issue has a low difficulty and little entry-barrier, great to get started with this projectThis issue has a low difficulty and little entry-barrier, great to get started with this project

enhancementNew feature or requestNew feature or request

Status: Open.

#1259 In grimme-lab/xtb;

· JeongheonSeok opened on Apr 11, 2025

xTB inputs for benchmarking

Status: Open.

#1258 In grimme-lab/xtb;

· foxtran opened on Apr 9, 2025