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30 Open 111 Closed
30 Open 111 Closed
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Issues list

HIP and MPI+HIP builds broken since adding f-function support (PR #312)
#344 opened Mar 16, 2024 by ohearnk
1
@ohearnk
CMake cleans all MPI flags before build
#343 opened Mar 15, 2024 by njzjz
7
Update documentation enhancement New feature or request
#336 opened Mar 12, 2024 by Madu86
@agoetz @ohearnk
@Madu86 @akhilshajan
1
CI tests fail when compiled with OneAPI compilers bug Something isn't working
#327 opened Mar 8, 2024 by Madu86
@ohearnk
3
Update Fortran MPI support Code cleanup Code cleanup or refactoring
#316 opened Feb 29, 2024 by agoetz
1
@agoetz @ohearnk
3
Freeze Atoms Positions During Optimization
#306 opened Jan 31, 2024 by RiesBen
@akhilshajan
1
QUICK on Perlmutter (NERSC)
#303 opened Jan 3, 2024 by JorgeG94
DFT energy of single atom no convergence
#301 opened Nov 30, 2023 by euhruska
Printing issue in geometry optimization bug Something isn't working
#296 opened Sep 18, 2023 by Madu86
@akhilshajan
Facing problem when running QM/MM with SANDER+QUICK
#293 opened Jul 19, 2023 by satyajitkhatua09
2
Basis set superposition error?
#291 opened Jul 11, 2023 by ProkopHapala
1
Improve gradient printout enhancement New feature or request
#283 opened Feb 20, 2023 by agoetz
1
@agoetz @Madu86 @akhilshajan
5
Geometry optimization fails in multi-GPU version bug Something isn't working
#281 opened Feb 19, 2023 by Madu86
@akhilshajan
5
Add options for initial guess and refactor SCF convergence algorithms Code cleanup Code cleanup or refactoring enhancement New feature or request
#277 opened Feb 10, 2023 by agoetz
@agoetz @Madu86
Isotope and dispersion correction enhancement New feature or request
#276 opened Jan 16, 2023 by sgervasoni
@akhilshajan
1
request for variable numbers of atoms for QM calculations (in quick_api_module) enhancement New feature or request
#275 opened Dec 11, 2022 by akashpg1996
8
How to get electrostatic field at specific points? enhancement New feature or request
#267 opened Oct 29, 2022 by aizvorski
1
MP2 documentation
#266 opened Oct 21, 2022 by q-posev
1
Unable to print hessian matrix and frequencies
#258 opened Sep 17, 2022 by akashpg1996
@akhilshajan
6
Release QUICK binaries for serial, MPI and CUDA enhancement New feature or request
#211 opened Sep 30, 2021 by tobigithub
1
does QUICK support dummy atoms? enhancement New feature or request
#202 opened Aug 4, 2021 by jjlex
16
Light and Shadow in a Windows port with CUDA support (using MSVC and Intel Fortran)
#198 opened Jun 27, 2021 by MSoegtropIMC
4
Write essential information into formats readable by visualizers enhancement New feature or request
#195 opened May 17, 2021 by Madu86
@Madu86
1
Implement saving and reading density matrix enhancement New feature or request
#189 opened Mar 30, 2021 by Madu86
@Madu86
Update CMake CUDA config bug Something isn't working enhancement New feature or request
#175 opened Mar 19, 2021 by agoetz
@agoetz @vwcruzeiro @Madu86
2
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