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The computational results is not aligned with xtb

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

Status: Open.

#121 In grimme-lab/xtb-python;

· zengkaipeng opened on Feb 23, 2025

[BUG] - Default settings cause a 10x performance decrease relative to <code>OMP_NUM_THREADS=1</code>

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

Status: Open.

#115 In grimme-lab/xtb-python;

· coltonbh opened on Jul 13, 2024

xtb does not close file descriptors used in .set_output(filename)

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

Status: Open.

#113 In grimme-lab/xtb-python;

· coltonbh opened on Apr 11, 2024

<code>typing_extentions</code> missing from dependencies.

bugSomething isn't workingSomething isn't working

Status: Open.

#111 In grimme-lab/xtb-python;

· coltonbh opened on Apr 10, 2024

Highly Variable and Degraded Performance from PyPi installation

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

Status: Open.

#110 In grimme-lab/xtb-python;

· coltonbh opened on Apr 10, 2024

calculation that worked on 20.1 is failing on later versions

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

Status: Open.

#105 In grimme-lab/xtb-python;

· stenczelt opened on Jul 30, 2023

Silence console output

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

Status: Open.

#104 In grimme-lab/xtb-python;

· peastman opened on Jun 23, 2023

How is parallelism determined when installed with pip?

Status: Open.

#102 In grimme-lab/xtb-python;

· joshkamm opened on Jun 7, 2023

Discrepancy between vibrational frequencies computed using <code>xtb</code> and <code>xtb-python</code> (but not with <code>tblite</code>)

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

Status: Open.

#99 In grimme-lab/xtb-python;

· Andrew-S-Rosen opened on Apr 10, 2023

Memory Overflow of the ASE calculator

Status: Open.

#98 In grimme-lab/xtb-python;

· jan-janssen opened on Feb 19, 2023

Unhandled xTB errors such as NaN energy, incorrect net charge, and huge partial charges

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

Status: Open.

#97 In grimme-lab/xtb-python;

· jminuse opened on Feb 14, 2023

Document threading performance from conda-forge install

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#87 In grimme-lab/xtb-python;

· awvwgk opened on Oct 10, 2022