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--cosmo infinity
calculation fails for HS-
unconfirmed
#1086
opened Aug 12, 2024 by
TyBalduf
Docs Error: ALPB Methanol Is Actually Supported
documentation
Improvements or additions to documentation
unconfirmed
This report has not yet been confirmed by the developers
#1082
opened Aug 8, 2024 by
corinwagen
CREST QCG with xtb 6.7.1: error while reading input coordinates
unconfirmed
This report has not yet been confirmed by the developers
#1080
opened Aug 8, 2024 by
lizhiq16
Dock module not working in xtb v6.7.1
unconfirmed
This report has not yet been confirmed by the developers
#1079
opened Aug 7, 2024 by
icamps
Segfaults in aISS submodule with precompiled release 6.7.1
unconfirmed
This report has not yet been confirmed by the developers
#1078
opened Aug 6, 2024 by
b-rousse
Conda package of xtb
build
Build system related issues (OS, compilers, meson)
#1076
opened Aug 5, 2024 by
jevandezande
Point Charge Calculation
help wanted
Extra attention is needed
#1075
opened Aug 3, 2024 by
Janavi16-hub
Density output missing with periodic structure
unconfirmed
This report has not yet been confirmed by the developers
#1074
opened Aug 2, 2024 by
nukenadal
$FIX: not respecting fixation in xcontrol file anymore (v.6.7.1)
unconfirmed
This report has not yet been confirmed by the developers
Where to read final total energy for xTB/CPCM-X calculation
bug
Something isn't working
#1070
opened Jul 29, 2024 by
mgarciarts
Some question while using the xtb PBC calculation with gfnff
help wanted
Extra attention is needed
#1069
opened Jul 25, 2024 by
qianmou2718
Minimum Hopping xtb 6.7.0
unconfirmed
This report has not yet been confirmed by the developers
#1063
opened Jul 9, 2024 by
PJpUnkie
Add libiomp5md.dll to xtb-6.7.0-Windows-x86_64.zip
build
Build system related issues (OS, compilers, meson)
platform: Windows
Related to using this project on Windows
#1062
opened Jul 4, 2024 by
mdtoo
A Warning Appears with Reactor
unconfirmed
This report has not yet been confirmed by the developers
#1058
opened Jun 22, 2024 by
Rintontin
hess and ohess don't support diatomic molecules?
bug
Something isn't working
#1052
opened Jun 16, 2024 by
longdragoon
Segfault w/ CPCM-X on small molecules
unconfirmed
This report has not yet been confirmed by the developers
#1049
opened Jun 5, 2024 by
corinwagen
Remove or improve fragment printout
easy to fix
This issue has a low difficulty and little entry-barrier, great to get started with this project
refactor
Enhancing and optimizing source code for improved readability, maintainability, and performance
#1039
opened May 16, 2024 by
awvwgk
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
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
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