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Status: Open.

#1367 In grimme-lab/xtb;

· foxtran opened on Nov 27, 2025

New release to include newer dependencies and works for <code>GCC-14.2</code>

Status: Open.

#1359 In grimme-lab/xtb;

· sassy-crick opened on Nov 20, 2025

Cannot configure master branch with tblite

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

Status: Open.

#1355 In grimme-lab/xtb;

· foxtran opened on Nov 9, 2025

Conformational sampling issue with Josiphos-related ligand

supportQuestion regarding this project or underlying methodQuestion regarding this project or underlying method

Status: Open.

#1353 In grimme-lab/xtb;

· binhmai opened on Nov 7, 2025

Numerical stability of gradients

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

Status: Open.

#1349 In grimme-lab/xtb;

· foxtran opened on Nov 7, 2025

Bump tblite to v0.5.0

Status: Open.

#1345 In grimme-lab/xtb;

· foxtran opened on Sep 27, 2025

IPEA hydrogen basis overcomplete

method: xTBRelated to the xTB Hamiltonian and its parametrisationsRelated to the xTB Hamiltonian and its parametrisations

Status: Open.

#1343 In grimme-lab/xtb;

· bhourahine opened on Sep 22, 2025

Define parameters in Path input

supportQuestion regarding this project or underlying methodQuestion regarding this project or underlying method

Status: Open.

#1339 In grimme-lab/xtb;

· johnwkeller54 opened on Sep 4, 2025

Negative charge density values for rotated PF6-

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

Status: Open.

#1337 In grimme-lab/xtb;

· FaustoMercierFanAccount opened on Aug 27, 2025

xtb thermo --turbomole

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

Status: Open.

#1333 In grimme-lab/xtb;

· debruinb opened on Aug 6, 2025

How to Get Shake Lagrangian Multipliers for Constrained MD ?

Status: Open.

#1328 In grimme-lab/xtb;

· LiuGaoyong opened on Jul 20, 2025

GCC 13.4 + MacOS fails on CI

Status: Open.

#1326 In grimme-lab/xtb;

· foxtran opened on Jul 2, 2025