Issues: grimme-lab/xtb
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Build Error When Enabling GPU Support: Unsupported C Standard
unconfirmed
This report has not yet been confirmed by the developers
#1035
opened May 9, 2024 by
ORCAaAaA-ui
aISS docking issue on a biological structure
unconfirmed
This report has not yet been confirmed by the developers
#1034
opened May 7, 2024 by
UlysseFerier
LMO calculation for alkali atoms
unconfirmed
This report has not yet been confirmed by the developers
#1033
opened May 7, 2024 by
UlysseFerier
Biological structure optimization issue
unconfirmed
This report has not yet been confirmed by the developers
#1032
opened May 7, 2024 by
UlysseFerier
DFT optimization using orca fails with abnormal termination of xtb
unconfirmed
This report has not yet been confirmed by the developers
#1030
opened May 2, 2024 by
PeteGierth
How can I calculate the applied force on a specific atom with GFN2-xtb?
#1029
opened Apr 30, 2024 by
OkKakao
aiss aggregate - parallel optimizations
subprogram
Related to an xTB subprogram (e.g. thermo, dock or dipro)
#1025
opened Apr 27, 2024 by
manuelperezesc
uv-visible spectroscopy with xtb
support
Question regarding this project or underlying method
#1022
opened Apr 25, 2024 by
may01dz
Meson test failed after installation
stale
inactive issue or PR
#1016
opened Apr 22, 2024 by
szbalogh
compilation error on Intel/2020.0.166
build
Build system related issues (OS, compilers, meson)
#1014
opened Apr 18, 2024 by
ajithperera
Keywords compatibility XTB & TBLITE
unconfirmed
This report has not yet been confirmed by the developers
#1013
opened Apr 17, 2024 by
Viba97
xtb-6.7.0/src/gfnff/gfnff_eg.f90 compilation error
unconfirmed
This report has not yet been confirmed by the developers
#1012
opened Apr 17, 2024 by
butterflycollector
Optimization Error for Ag Metal Complex
method: xTB
Related to the xTB Hamiltonian and its parametrisations
#1000
opened Mar 22, 2024 by
deveshawasthi10
Visibly different structure depending on OMP_NUM_THREADS
unconfirmed
This report has not yet been confirmed by the developers
#999
opened Mar 20, 2024 by
TimoSommer
Error while trying to convert 2d structure to 3d using gfn-ff
unconfirmed
This report has not yet been confirmed by the developers
#987
opened Mar 8, 2024 by
Gvein
Bug in gradient calculation
unconfirmed
This report has not yet been confirmed by the developers
#986
opened Mar 7, 2024 by
hanimustafa
test suite of a source build fails for 6.7.0
bug
Something isn't working
#981
opened Mar 5, 2024 by
sheepforce
json flag ignored with tblite
enhancement
New feature or request
#979
opened Mar 4, 2024 by
TimoSommer
Issues with SCF convergence with organometallic complexes with Group 1/2, Period 5/6 metals
unconfirmed
This report has not yet been confirmed by the developers
#952
opened Jan 17, 2024 by
Physopholy
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