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176 Open 341 Closed
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Issues list

Geometry optimizations on AWS return incorrect structures. unconfirmed This report has not yet been confirmed by the developers
#1151 opened Dec 19, 2024 by amyjystad
6
Spelling of furan unconfirmed This report has not yet been confirmed by the developers
#1147 opened Dec 12, 2024 by jevandezande
--restart not working and faulty convergence with wrong restart files bug Something isn't working unconfirmed This report has not yet been confirmed by the developers
#1146 opened Dec 11, 2024 by gasevic v6.7.2
@Albkat
Ancopt header printed twice unconfirmed This report has not yet been confirmed by the developers
#1144 opened Dec 4, 2024 by TyBalduf
Isotope information ignored for vibrational/thermodynamic quantities unconfirmed This report has not yet been confirmed by the developers
#1143 opened Dec 2, 2024 by TyBalduf
Build xtb and its dependencies with -Wall -Wextra without warnings
#1142 opened Dec 1, 2024 by foxtran
2
Provide an option for Link-Time Optimizations build Build system related issues (OS, compilers, meson)
#1141 opened Nov 27, 2024 by toxtran
1
Conda-forge xtb does not support CPCM-X
#1135 opened Nov 26, 2024 by jevandezande
2
xtb 6.7.2
#1134 opened Nov 26, 2024 by Albkat v6.7.2
@Albkat
1
xtb dock geometry "exploding" during optimization using GFN-FF unconfirmed This report has not yet been confirmed by the developers
#1132 opened Nov 23, 2024 by camattelaer
@cplett
xtb --ohess on certain computers unconfirmed This report has not yet been confirmed by the developers
#1131 opened Nov 17, 2024 by longdragoon
2
CPCM-X Solvation Model Does Not Recognize Abbreviations for DMSO and THF enhancement New feature or request
#1127 opened Nov 5, 2024 by chselz
1
unclear "dock" documentation enhancement New feature or request
#1126 opened Nov 4, 2024 by camattelaer
@cplett
2
ORCA dipole moment print outs? external Issues related to external programs depending on this project
#1124 opened Nov 2, 2024 by mim134
1
xtb's dependency hell
#1120 opened Oct 26, 2024 by foxtran
@Albkat
ALPB and ddCOSMO not rotationally invariant bug Something isn't working
#1119 opened Oct 23, 2024 by alanchienSDGR
5
Periodic boundary conditions not working for water dynamics unconfirmed This report has not yet been confirmed by the developers
#1118 opened Oct 22, 2024 by FranklinHu1
Invalid free when running cpcmx on methane, only for certain solvents unconfirmed This report has not yet been confirmed by the developers
#1115 opened Oct 9, 2024 by TyBalduf
1
GFN-FF does not compute the electrostatic potential unconfirmed This report has not yet been confirmed by the developers
#1114 opened Oct 5, 2024 by selimsami
Parallel hessian calculation with gfnff fails unconfirmed This report has not yet been confirmed by the developers
#1111 opened Oct 1, 2024 by rasmusslothlundkvist
@Thomas3R
Difference in geometry (and energy) when using the bash export XTBPATH option. bug Something isn't working
#1110 opened Oct 1, 2024 by jonathan-schoeps
1
Automatic UHF calculation for odd number of electrons bug Something isn't working easy to fix This issue has a low difficulty and little entry-barrier, great to get started with this project
#1107 opened Sep 20, 2024 by gasevic
@gasevic @marcelmbn
4
XTB vertical electron affinity unconfirmed This report has not yet been confirmed by the developers
#1095 opened Sep 10, 2024 by HeheHahaHoHoHo
@haneug
1
compilation of xtb 6.7.1 failing build Build system related issues (OS, compilers, meson)
#1091 opened Aug 22, 2024 by boegel
9
GFN-FF MD run stability problems support Question regarding this project or underlying method unconfirmed This report has not yet been confirmed by the developers
#1090 opened Aug 22, 2024 by TadKalQM
@cplett
1
ProTip! Updated in the last three days: updated:>2024-12-19.