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Pull requests: cp2k/cp2k
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Add optional AiiDA common-workflow integration for CP2K
#6062
opened Sep 18, 2026 by
DCM-Uni-Paderborn
Contributor
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Complete Python and MD integrations with stress, OpenMM, LAMMPS, PLUMED and i-PI
#6061
opened Sep 18, 2026 by
DCM-Uni-Paderborn
Contributor
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Add a direct Python interface to libcp2k with ASE and MPI support
#6060
opened Sep 18, 2026 by
DCM-Uni-Paderborn
Contributor
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Docker: Run precommit test with 32 parallel workers
#6058
opened Sep 18, 2026 by
Growl1234
Contributor
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Add native inversion representations, parity indices and EBR signatures
#6054
opened Sep 18, 2026 by
DCM-Uni-Paderborn
Contributor
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QS: Thick-restart block Lanczos diagonalization for k-point [Draft]
k-point
Issue related to the k-point implementation
Fix missing
dp kind declaration of reals
#6041
opened Sep 17, 2026 by
he-zilong
Contributor
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Add freeze-and-thaw frozen-density embedding with an external subsystem solver
#6037
opened Sep 16, 2026 by
l00ki
Contributor
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Fully Automatic RI-RS Grid Generation (Automatic Initialization)
#6036
opened Sep 16, 2026 by
JWilhelm
Member
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Compute momentum matrix option in qs_moment_kpoints_deep
#6002
opened Sep 11, 2026 by
Clemens-Schneider
•
Draft
Optimize MPI parallelism of k-point calculations
k-point
Issue related to the k-point implementation
#5993
opened Sep 8, 2026 by
Growl1234
Contributor
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9 tasks done
Add optional Wannier90 v4 library integration for k-point localization
#5983
opened Sep 7, 2026 by
DCM-Uni-Paderborn
Contributor
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Add single-constraint Blue Moon postprocessing
#5981
opened Sep 7, 2026 by
DCM-Uni-Paderborn
Contributor
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Use libwignernj for the angular momentum algebra
dependencies
Pull requests that update a dependency file
discussion needed
packit-ci
Adding this lable to PR will enable auto-trigger of Packit Copr-build job.
#5961
opened Sep 4, 2026 by
susilehtola
Contributor
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