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Issues list

--cosmo infinity calculation fails for HS- unconfirmed This report has not yet been confirmed by the developers
#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
@cplett
4
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
@cplett
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
@cplett
Conda package of xtb build Build system related issues (OS, compilers, meson)
#1076 opened Aug 5, 2024 by jevandezande
@marcelmbn @Albkat
2
Point Charge Calculation help wanted Extra attention is needed
#1075 opened Aug 3, 2024 by Janavi16-hub
@marcelmbn
1
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
#1073 opened Aug 1, 2024 by JayTheDog v6.7.1
@Albkat
Where to read final total energy for xTB/CPCM-X calculation bug Something isn't working
#1070 opened Jul 29, 2024 by mgarciarts
3
Some question while using the xtb PBC calculation with gfnff help wanted Extra attention is needed
#1069 opened Jul 25, 2024 by qianmou2718
@Thomas3R
1
Add ability to select solvent model to C api
#1065 opened Jul 22, 2024 by TyBalduf
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
@Albkat
A Warning Appears with Reactor unconfirmed This report has not yet been confirmed by the developers
#1058 opened Jun 22, 2024 by Rintontin
Update docs mentioning xtb-python
#1055 opened Jun 20, 2024 by Andrew-S-Rosen
1
hess and ohess don't support diatomic molecules? bug Something isn't working
#1052 opened Jun 16, 2024 by longdragoon
1
2
CM5 GFN2 charges
#1050 opened Jun 5, 2024 by corinwagen
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
4
Fock contribution Matrices unit in the SCF
#1047 opened Jun 3, 2024 by Siyavash-Moradi
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
2
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
1
NAMD/ORCA: Could not find QM output file Error
#1031 opened May 2, 2024 by angeyx
1
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