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181 Open 344 Closed
181 Open 344 Closed
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Issues list

compilation error on Intel/2020.0.166 build Build system related issues (OS, compilers, meson)
#1014 opened Apr 18, 2024 by ajithperera
3
Keywords compatibility XTB & TBLITE unconfirmed This report has not yet been confirmed by the developers
#1013 opened Apr 17, 2024 by Viba97
@haneug
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
3
xtb crashes on Windows immediately
#996 opened Mar 20, 2024 by husakm
3
Add option to compute/return Hessian in the C-API
#989 opened Mar 11, 2024 by TyBalduf
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
1
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
9
json flag ignored with tblite enhancement New feature or request
#979 opened Mar 4, 2024 by TimoSommer
1
1
Issue with GFN-FF MD in organic solvents
#974 opened Feb 29, 2024 by moabe84
1
Additional documentation needed for xtb IR module
#954 opened Jan 23, 2024 by xyzmjf
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
ONIOM segfault - invalid memory reference unconfirmed This report has not yet been confirmed by the developers
#944 opened Jan 7, 2024 by camattelaer
@Albkat
1
Anti-residue selection for fix/constraints unconfirmed This report has not yet been confirmed by the developers
#942 opened Jan 6, 2024 by eneas77
error in restart MD simulations unconfirmed This report has not yet been confirmed by the developers
#939 opened Dec 26, 2023 by danieleveclani
How to get the energy of the subsystem after completing the xtb calculation?
#938 opened Dec 25, 2023 by Wodnerstruck
Setting a High Force Constant for Constrain Option Causes Issues unconfirmed This report has not yet been confirmed by the developers
#936 opened Dec 21, 2023 by sbembenek18
2
Constrain or skip of opt in aISS workflow.
#934 opened Dec 20, 2023 by lizhiq16
3
set chemical hardnesses for point charges in the C API
#920 opened Dec 4, 2023 by njzjz
Tethered optimization unconfirmed This report has not yet been confirmed by the developers
#914 opened Nov 24, 2023 by eneas77
2
Failed test 68 - tblite/solvation-surface library: tblite Related to the tblite library dependency unconfirmed This report has not yet been confirmed by the developers
#911 opened Nov 23, 2023 by lkasillas
3
ifx integration build Build system related issues (OS, compilers, meson) enhancement New feature or request
#908 opened Nov 22, 2023 by Albkat
@Albkat
2
Muting output does not with work GFN-FF C-API Concerns the ISO-C layer method: GFN-FF Related to the GFN-FF method
#905 opened Nov 18, 2023 by peastman
1
issue with xTB installed with conda-forge unconfirmed This report has not yet been confirmed by the developers
#904 opened Nov 17, 2023 by Leila-GitHub
@marcelmbn @Albkat
1
More open licenses for the API
#901 opened Nov 13, 2023 by HaoZeke
1
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