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Issues: grimme-lab/xtb-python

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#76 opened May 26, 2022 by awvwgk
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Issues list

Error installing on conda unconfirmed This report has not yet been confirmed by the developers
#118 opened Oct 16, 2024 by Hgracia
3
cannot install xtb-python in conda unconfirmed This report has not yet been confirmed by the developers
#117 opened Sep 27, 2024 by httinh123
[BUG] - Default settings cause a 10x performance decrease relative to OMP_NUM_THREADS=1 unconfirmed This report has not yet been confirmed by the developers
#115 opened Jul 13, 2024 by coltonbh
3
xtb does not close file descriptors used in .set_output(filename) unconfirmed This report has not yet been confirmed by the developers
#113 opened Apr 11, 2024 by coltonbh
typing_extentions missing from dependencies. unconfirmed This report has not yet been confirmed by the developers
#111 opened Apr 10, 2024 by coltonbh
1
Highly Variable and Degraded Performance from PyPi installation unconfirmed This report has not yet been confirmed by the developers
#110 opened Apr 10, 2024 by coltonbh
calculation that worked on 20.1 is failing on later versions unconfirmed This report has not yet been confirmed by the developers
#105 opened Jul 30, 2023 by stenczelt
3
Silence console output unconfirmed This report has not yet been confirmed by the developers
#104 opened Jun 23, 2023 by peastman
Discrepancy between vibrational frequencies computed using xtb and xtb-python (but not with tblite) unconfirmed This report has not yet been confirmed by the developers
#99 opened Apr 10, 2023 by Andrew-S-Rosen
3
Unhandled xTB errors such as NaN energy, incorrect net charge, and huge partial charges unconfirmed This report has not yet been confirmed by the developers
#97 opened Feb 14, 2023 by jminuse
2
Getting infinite forces when using the GFN0-xTB calculator for periodic system unconfirmed This report has not yet been confirmed by the developers
#80 opened Jul 3, 2022 by ShaunHan
Strange segmentation fault unconfirmed This report has not yet been confirmed by the developers
#25 opened Jul 14, 2020 by mvfbarrionuevo
3
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