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Issues: grimme-lab/xtb-python

Looking for (co-)maintainers
#76 opened May 26, 2022 by awvwgk
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Issues list

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
Version Number Is Hardcoded Incorrectly in __init__.py unconfirmed This report has not yet been confirmed by the developers
#108 opened Apr 10, 2024 by coltonbh
1
make geometric optimization in python
#106 opened Aug 12, 2023 by thegodone
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
Please add HOMO, LUMO and H-L gap in xtb.ase.calculator
#103 opened Jun 9, 2023 by pikakolendo02
How is parallelism determined when installed with pip?
#102 opened Jun 7, 2023 by joshkamm
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
Memory Overflow of the ASE calculator
#98 opened Feb 19, 2023 by jan-janssen
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
ASE calculator implementation for the xtb program with implicit solvent model
#90 opened Nov 7, 2022 by ruauar
Document threading performance from conda-forge install documentation Improvements or additions to documentation
#87 opened Oct 10, 2022 by awvwgk
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
atomic spin populations
#78 opened Jun 28, 2022 by jackwebersdgr
7
Looking for (co-)maintainers help wanted Extra attention is needed
#76 opened May 26, 2022 by awvwgk
3
Cannot deepcopy the Atoms object post calculation enhancement New feature or request xtb Related to the upstream xtb dependency
#68 opened Jan 25, 2022 by Andrew-S-Rosen
2
geometry optimisation with fixed dihedral duplicate This issue or pull request already exists enhancement New feature or request xtb Related to the upstream xtb dependency
#67 opened Jan 22, 2022 by xiki-tempula
4
CM5 charges from XTB ASE interface
#64 opened Dec 20, 2021 by leelasd
2
ASE support for net charge ase Related to the atomic simulation environment integration
#58 opened Sep 8, 2021 by bieniekmateusz
10
Pointcharge gradient enhancement New feature or request
#55 opened Jul 21, 2021 by RagnarB83
3
py-xtb and xtb report different solvation energies xtb Related to the upstream xtb dependency
#52 opened Jun 4, 2021 by leifjacobson
3
Can the output of python api include the HB energy ,XB energy,electrostat energy and repulsion energy ? xtb Related to the upstream xtb dependency
#51 opened May 19, 2021 by boyuezhong
1
EasyBuild module for xtb-python build Build system related issues (platform, compilers) enhancement New feature or request
#48 opened Apr 12, 2021 by steenlysgaard
1
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