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Issues list

Questions about xtb-python and xtb
#1199 opened Feb 23, 2025 by zengkaipeng
No fixing for MD runs unconfirmed This report has not yet been confirmed by the developers
#1197 opened Feb 13, 2025 by foxtran
GFN-FF timing information, optimization for MD method: GFN-FF Related to the GFN-FF method support Question regarding this project or underlying method
#1195 opened Feb 12, 2025 by venturellac
7
Printout: total w/o Gsasa/hb enhancement New feature or request
#1185 opened Feb 6, 2025 by haneug
Reproducing CI Pipeline GitHub Actions
#1182 opened Feb 5, 2025 by foxtran v6.7.2
@Albkat
5
IR intensities may produce stars unconfirmed This report has not yet been confirmed by the developers
#1174 opened Feb 4, 2025 by foxtran
Number of electrons can be large than number of orbitals (or equal) unconfirmed This report has not yet been confirmed by the developers
#1169 opened Feb 1, 2025 by foxtran
1
ddCOSMO Surface Area Incorrect bug Something isn't working
#1163 opened Jan 30, 2025 by lukaswittmann
ONIOM calc not passing # of unpaired electrons
#1162 opened Jan 29, 2025 by tmachonkin
ddCOSMO Not Variational bug Something isn't working library: tblite Related to the tblite library dependency
#1159 opened Jan 14, 2025 by lukaswittmann
Temperature range read incorrectly unconfirmed This report has not yet been confirmed by the developers
#1158 opened Jan 14, 2025 by lmseidler
@Albkat
Can't manually setup neighbor list for GFN-FF method: GFN-FF Related to the GFN-FF method unconfirmed This report has not yet been confirmed by the developers
#1157 opened Jan 12, 2025 by qihexiang
@Thomas3R
Memory leaks from opening files unconfirmed This report has not yet been confirmed by the developers
#1154 opened Jan 9, 2025 by TyBalduf
2
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
1
2
--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
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
3
xtb dock geometry "exploding" during optimization using GFN-FF bug Something isn't working
#1132 opened Nov 23, 2024 by camattelaer
@cplett
2
xtb --ohess on certain computers build Build system related issues (OS, compilers, meson) driver: hessian Related to the numerical differentation driver
#1131 opened Nov 17, 2024 by longdragoon
7
xtb's dependency hell
#1120 opened Oct 26, 2024 by foxtran
@Albkat
1
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 method: CPCM-X Issues related to the CPCM-X solvation model unconfirmed This report has not yet been confirmed by the developers
#1115 opened Oct 9, 2024 by TyBalduf
1
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