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xTB DIPRO - orbital overlap units

Status: Open.

#1334 In grimme-lab/xtb;

· ricalessandri opened on Aug 6, 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

"Missing comma between descriptors" Fortran error in conda xtb

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

Status: Open.

#1332 In grimme-lab/xtb;

· MAGaoFer opened on Aug 5, 2025

Compilation error from source with modules (AMBER24 compatibility)

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

Status: Open.

#1329 In grimme-lab/xtb;

· camattelaer opened on Jul 21, 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

C API does not function on Windows

C-APIConcerns the ISO-C layerConcerns the ISO-C layer

Status: Open.

#1323 In grimme-lab/xtb;

· philipturner opened on Jul 1, 2025

Unexpected behavior from C API

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

Status: Open.

#1321 In grimme-lab/xtb;

· philipturner opened on Jun 27, 2025

Running MD considering periodic boundary conditions in xTB

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

Status: Open.

#1320 In grimme-lab/xtb;

· sheha919 opened on Jun 27, 2025

Use Accelerate as default backend on Apple silicon

Status: Open.

#1319 In grimme-lab/xtb;

· philipturner opened on Jun 25, 2025

Zr - F failed interactions

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

Status: Open.

#1318 In grimme-lab/xtb;

· agordon13 opened on Jun 24, 2025

xtb-6.7.1 fails to rebuild

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

Status: Open.

#1317 In grimme-lab/xtb;

· sassy-crick opened on Jun 23, 2025