Skip to content

Issues: grimme-lab/xtb

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

172 Open 332 Closed
172 Open 332 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

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
xtb --ohess on certain computers unconfirmed This report has not yet been confirmed by the developers
#1131 opened Nov 17, 2024 by longdragoon
Failing CMake build for 6.7.1 unconfirmed This report has not yet been confirmed by the developers
#1130 opened Nov 16, 2024 by greghjones
Can pTB method in xTB software caculate electronic coupling integrals
#1129 opened Nov 14, 2024 by zhengcheng233
CPCM-X Solvation Model Does Not Recognize Abbreviations for DMSO and THF enhancement New feature or request
#1127 opened Nov 5, 2024 by chselz
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 build Build system related issues (OS, compilers, meson)
#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
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
Unnecessary buildrequires bug Something isn't working build Build system related issues (OS, compilers, meson)
#1101 opened Sep 17, 2024 by susilehtola
@Thomas3R @Albkat
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
6
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
--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
Conda package of xtb build Build system related issues (OS, compilers, meson)
#1076 opened Aug 5, 2024 by jevandezande
1
@marcelmbn @Albkat
3
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
Where to read final total energy for xTB/CPCM-X calculation bug Something isn't working
#1070 opened Jul 29, 2024 by mgarciarts
3
ProTip! What’s not been updated in a month: updated:<2024-10-24.