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33 Open 45 Closed
33 Open 45 Closed
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Issues list

PTB
#182 opened May 16, 2024 by vladislavivanistsev
Installation issue
#180 opened May 13, 2024 by Radoralev
Add support for Python 3.12
#175 opened Apr 2, 2024 by Andrew-S-Rosen
Add possibility to set values in results object for restarting purposes API Related to the iso_c_binding API and C integration
#165 opened Feb 12, 2024 by awvwgk
Provide string equivalents in Python for enumerator values in the C-API python Related to the Python API or integration with Python
#164 opened Feb 12, 2024 by awvwgk
1
Allow boolean values for logical arguments in Python API python Related to the Python API or integration with Python
#163 opened Feb 12, 2024 by awvwgk
Different SCC convergence behavior for xtb and tblite bug Something isn't working
#161 opened Feb 9, 2024 by pitsteinbach
2
Compilation issue, stuck at lapack
#147 opened Jan 3, 2024 by MarcMignolet
3
Different solvation energies in tblite and xtb enhancement New feature or request
#138 opened Nov 15, 2023 by Trebonius91
1
@haneug
1
Issue with TBLite Calculator in ASE for Multi-layer Systems
#131 opened Oct 24, 2023 by alejandroarche
Compatibility issue with Pytorch
#110 opened May 27, 2023 by SingletC
8
Convergence of GFNn in PBC mode
#109 opened May 26, 2023 by vladislavivanistsev
GFN1-xTB fails to converge on a protein polypeptide
#106 opened Mar 30, 2023 by linminhtoo
5
feature request: output intermediate matrices via commandline executable enhancement New feature or request
#105 opened Mar 29, 2023 by linminhtoo
2
Inlined transformation matrix uses wrong orbital ordering bug Something isn't working
#104 opened Mar 28, 2023 by marvinfriede
1
Question: Parametrization optimization tutorial
#98 opened Jan 30, 2023 by PellizzeriLab
cube files enhancement New feature or request
#95 opened Dec 1, 2022 by vladislavivanistsev
1
k-point sampling enhancement New feature or request
#94 opened Dec 1, 2022 by vladislavivanistsev
1
Dipole layer correction enhancement New feature or request
#93 opened Dec 1, 2022 by vladislavivanistsev
2
Compiling with ubuntu-latest, meson, intel, 2021.2.0 fails bug Something isn't working build Related to the build system or other platform/architecture specific issues
#91 opened Nov 22, 2022 by haneug
More general solver object for returning density matrix
#71 opened Jun 21, 2022 by awvwgk
2 tasks
Provide callback object for electronic solvers API Related to the iso_c_binding API and C integration
#70 opened Jun 21, 2022 by awvwgk
3 tasks
How to get a wavefunction file by using xTB with DFTB+
#64 opened Jun 9, 2022 by ruauar
2
Integration with QCArchive infrastructure enhancement New feature or request python Related to the Python API or integration with Python
#59 opened Jun 4, 2022 by awvwgk
Export C++ bindings API Related to the iso_c_binding API and C integration enhancement New feature or request
#57 opened Jun 3, 2022 by awvwgk
ProTip! What’s not been updated in a month: updated:<2024-04-29.