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Issues: dftd4/dftd4

Looking for (co-)maintainer
#165 opened Jun 5, 2022 by awvwgk
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Issues list

Duplicate -qopenmp flag in dftd4.pc file.
#236 opened Feb 13, 2024 by hongyi-zhao
4
Spurious forces for PdAg system
#224 opened Nov 10, 2023 by WeckmanTimo
3
Non-zero D4 interaction energy in dissociation limit bug Something isn't working
#223 opened Nov 6, 2023 by hongzhouye
7
Segfault when above ~700 atoms using ASE bug Something isn't working
#218 opened Oct 14, 2023 by tgmaxson
5
Bug in poscar parser with single character/number in lines
#207 opened Jun 27, 2023 by TyBalduf
1
DLL IMPORT/EXPORT is not supported on this platform
#205 opened Jun 2, 2023 by siamak-attarian
2
Support for superheavy elements, up to Z=120 ?
#204 opened May 31, 2023 by miroi
8
Building with meson gives 'lapack' not found error build Build system related issues (platform, compilers)
#203 opened May 10, 2023 by ahmedusm
Use toml-f parser to read parameters.toml enhancement New feature or request
#178 opened Oct 14, 2022 by TyBalduf
1
Implement general getter for C-API API Affects the C-binding layer. enhancement New feature or request
#167 opened Jun 17, 2022 by awvwgk
Looking for (co-)maintainer help wanted Extra attention is needed
#165 opened Jun 5, 2022 by awvwgk
3
Wrong dispersion correction for Mg bug Something isn't working
#159 opened May 12, 2022 by KaiSellschopp
Provide bindings for C++ enhancement New feature or request
#158 opened May 4, 2022 by awvwgk
2
Produce QCSchema compatible output if input is QCSchema JSON enhancement New feature or request
#144 opened Jan 20, 2022 by awvwgk
AUR repo prevents recursive clone
#138 opened Nov 23, 2021 by loriab
2
Is the dft4d library only intended to be run with vasp as a pure MPI application?
#131 opened Oct 7, 2021 by jjlow
Allow construction of self-consistent dispersion enhancement New feature or request
#101 opened May 11, 2021 by awvwgk
Allow more transparent modification of damping parameters API Affects the C-binding layer. wontfix This will not be worked on
#98 opened May 4, 2021 by awvwgk
6
ProTip! Exclude everything labeled bug with -label:bug.