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Issues list

Toolchain Script - Parsing OpenMPI option changes needed
#3700 opened Sep 27, 2024 by jylim-4723
1
TOOLCHAIN --with-sirius=no adds pugixml library to arch file
#3693 opened Sep 24, 2024 by Anyborr
IGNORE_CONVERGENCE_FAILURE for SIRIUS SCF
#3690 opened Sep 23, 2024 by hmhoseini
1
5
Bug fix patch for D4 in V 2024.3
#3688 opened Sep 23, 2024 by juerghutter
2
configure is looking for MPI and binaries are linked with MPI libraries when configured with CP2K_USE_MPI=false
#3669 opened Sep 10, 2024 by yurivict
How to solve the heterojunction band gap is almost 0?
#3667 opened Sep 9, 2024 by xyq1234567
2
Re-enable libgrpp tests once it no longer returns NaNs
#3662 opened Sep 6, 2024 by oschuett
How to incorporate the FLO-SIC into PBE functional in the CP2K？
#3653 opened Sep 3, 2024 by Yvvq0217
2
mpich is still used when configured with CP2K_USE_MPI=OFF
#3650 opened Aug 26, 2024 by yurivict
The FFLAGS environment variable containing -D__NO_STATM_ACCESS isn't propagated through cmake into the compilation line for machine.F
#3649 opened Aug 25, 2024 by yurivict
Wrong results when calculating O2 G0W0+BSE
#3620 opened Aug 10, 2024 by Fisherd99
6
Errors When Enabling DeepMD Option During CP2K(2024.2) Installation with Toolchain
#3615 opened Aug 8, 2024 by PhelanShao
How to gracefully handle OOM
#3582 opened Jul 27, 2024 by svandenhaute
2
mpiwrap: get number of processes per system
#3565 opened Jul 22, 2024 by hfp
DeePMD-kit errors
#3553 opened Jul 17, 2024 by OTTHao
4
Printing MOs in Cartesian basis forces calculation of all virtuals
#3549 opened Jul 16, 2024 by stefabat
Issue Installing CP2K with CUDA Support: Missing -lcudart for NVIDIA A100
#3547 opened Jul 14, 2024 by aprijal99
1
Fortran runtime error: Bad value during floating point read using cubecruncher.x
#3524 opened Jul 2, 2024 by jakobcasa
cp2k container ELPA ERROR
#3520 opened Jul 2, 2024 by itsatgithub
1
dbt: reshape contended by memory allocations
#3481 opened Jun 17, 2024 by hfp
1
Compiling Cp2K gives the error
#3478 opened Jun 14, 2024 by qmpotential
cp2k process not running on GPU
#3458 opened Jun 10, 2024 by HemanthHaridas
1
Test-Results: Errors and slow tests
#3447 opened Jun 1, 2024 by alas-go
9
Floating point exception when running jobs in parallel (MPI)
#3440 opened May 29, 2024 by ConstLike
4
Drop support for QUIP and PEXSI
#3424 opened May 22, 2024 by oschuett
11
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