grimme-lab xtb issues - Githubissues

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package

https://xtb-docs.readthedocs.io/

GNU Lesser General Public License v3.0

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issues

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Parallel hessian calculation with gfnff fails

#1111 rasmusslothlundkvist opened 10 hours ago
0
Difference in geometry (and energy) when using the bash `export XTBPATH` option.

#1110 jonathan-schoeps opened 12 hours ago
1
xTB + GCC 14.1: multiple test fails

#1109 foxtran opened 4 days ago
2
Automatic UHF calculation for odd number of electrons

#1107 gasevic opened 1 week ago
4
Fix ICE for ifx 2024.1.0

#1106 foxtran opened 1 week ago
1
Allocate set%ffnb dynamically.

#1105 Thomas3R closed 1 week ago
0
Let `ffnb` have a dynamic size

#1104 marcelmbn closed 1 week ago
0
GFN-FF reparameterization for lanthanides and extension to actinides

#1103 Thomas3R closed 1 week ago
1
Update README.md with hints for macOS

#1102 marcelmbn closed 1 week ago
0
Unnecessary buildrequires

#1101 susilehtola opened 2 weeks ago
4
ANCOPT optimizer not consistent for `gcc @ macOS-14.6.1`

#1099 marcelmbn closed 2 weeks ago
1
Turn off EEQ and E_IES in GFN0?

#1098 r2stanton closed 2 weeks ago
1
GFN-FF reparameterization for lanthanides and extension to actinides

#1097 Thomas3R closed 2 weeks ago
2
Fix continuous delivery by updating download-artifact version

#1096 marcelmbn closed 2 weeks ago
1
XTB vertical electron affinity

#1095 HeheHahaHoHoHo opened 3 weeks ago
1
Bump actions/download-artifact from 2 to 4.1.7 in /.github/workflows

#1093 dependabot[bot] closed 2 weeks ago
0
compilation of `xtb` 6.7.1 failing

#1091 boegel opened 1 month ago
6
GFN-FF MD run stability problems

#1090 TadKalQM opened 1 month ago
1
aISS update

#1089 cplett closed 4 weeks ago
0
Remove `gcc-11` from CI on macOS as it got removed from the images

#1088 marcelmbn closed 1 month ago
0
Update GitHub workflow to latest state

#1087 marcelmbn closed 1 month ago
2
`--cosmo infinity` calculation fails for HS-

#1086 TyBalduf opened 1 month ago
0
Fix dftd4 tests by updating to more recent version

#1085 marcelmbn closed 1 month ago
0
Error on calculating the single point energy of graphene sheet.

#1084 haobamkisan closed 1 month ago
2
Some tests fail with gcc13 and higher

#1083 bjoe2k4 closed 1 month ago
0
Docs Error: ALPB Methanol Is Actually Supported

#1082 corinwagen opened 1 month ago
0
Make DFTD4 & multicharge dependencies optional

#1081 TyBalduf closed 1 month ago
1
CREST QCG with xtb 6.7.1: error while reading input coordinates

#1080 lizhiq16 closed 4 weeks ago
7
Dock module not working in xtb v6.7.1

#1079 icamps closed 4 weeks ago
2
Segfaults in aISS submodule with precompiled release 6.7.1

#1078 b-rousse closed 4 weeks ago
1
Add explanation for translation entropy constants

#1077 TyBalduf opened 1 month ago
4
Conda package of xtb

#1076 jevandezande opened 1 month ago
2
Point Charge Calculation

#1075 Janavi16-hub opened 1 month ago
1
Density output missing with periodic structure

#1074 nukenadal opened 2 months ago
0
$FIX: not respecting fixation in xcontrol file anymore (v.6.7.1)

#1073 JayTheDog opened 2 months ago
1
Make xtb compilable with latest tblite commit (6b7ee4e) EDIT: (6426ee4)

#1072 marcelmbn closed 2 months ago
0
Add Hessian to C-api

#1071 TyBalduf closed 3 weeks ago
6
Where to read final total energy for xTB/CPCM-X calculation

#1070 mgarciarts opened 2 months ago
3
Some question while using the xtb PBC calculation with gfnff

#1069 qianmou2718 closed 3 weeks ago
1
Add option to select solvent model to the C-API

#1068 TyBalduf closed 3 weeks ago
5
Add ability to select solvent model to C api

#1065 TyBalduf closed 3 weeks ago
0
Mark OpenMP dependency as `language: 'fortran'` in meson/meson.build

#1064 TyBalduf closed 2 months ago
2
Minimum Hopping does not work in xtb 6.7.0 and 6.7.1

#1063 PJpUnkie opened 2 months ago
1
Add libiomp5md.dll to xtb-6.7.0-Windows-x86_64.zip

#1062 mdtoo opened 2 months ago
0
Fixes #1054 by ensuring thread savety of hessian calculations with GFN-FF

#1061 Thomas3R closed 3 months ago
2
Detect ifx (intel-llvm) when determining compiler settings

#1060 TyBalduf closed 1 month ago
0
File reads fail with ifx compilation

#1059 TyBalduf closed 3 months ago
2
A Warning Appears with Reactor

#1058 Rintontin opened 3 months ago
0
Change sign of Fukui indices

#1057 haneug closed 3 months ago
0
Increase number of characters for Schoenflies notation from 4 to 6

#1056 haneug closed 3 months ago
0