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Issues: grimme-lab/xtb-python

Looking for (co-)maintainers
#76 opened May 26, 2022 by awvwgk
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20 Open 28 Closed
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Issues list

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
Distribution for Mac M1
#82 opened Aug 15, 2022 by stenczelt
1
5
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 shuanghan6848
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 arosen93
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
9
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
Request: Optimization in xtb-python enhancement New feature or request xtb Related to the upstream xtb dependency
#38 opened Nov 19, 2020 by retinavr
2
Periodic support in ASE calculator ase Related to the atomic simulation environment integration
#34 opened Nov 2, 2020 by rlaplaza
5
QCSchema Error handling qca Related to the QCArchive infrastructure xtb Related to the upstream xtb dependency
#33 opened Oct 26, 2020 by jthorton
2
Can't redirect stdout from calculator singlepoint() xtb Related to the upstream xtb dependency
#31 opened Oct 11, 2020 by craldaz
6
Hessian/Frequency Support enhancement New feature or request qca Related to the QCArchive infrastructure
#26 opened Jul 27, 2020 by WardLT
3
Strange segmentation fault unconfirmed This report has not yet been confirmed by the developers
#25 opened Jul 14, 2020 by mvfbarrionuevo
3
ProTip! no:milestone will show everything without a milestone.