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Pull requests: aiidateam/aiida-cp2k

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Pull requests list

Restore CI on current GitHub runners
#232 opened Aug 11, 2026 by cpignedoli Collaborator Loading…
Make cp2k-output-tools optional
#231 opened Aug 11, 2026 by cpignedoli Collaborator Loading…
Fix OT unoccupied eigenvalue bandgaps
#230 opened Jun 22, 2026 by cpignedoli Collaborator Loading…
[pre-commit.ci] pre-commit autoupdate
#229 opened Apr 7, 2025 by pre-commit-ci Bot Loading…
added sorting of trajectories according to stepid
#218 opened Sep 10, 2024 by cpignedoli Collaborator Loading…
use kind_name as element tag in the xyz file
#216 opened May 13, 2024 by superstar54 Member Loading…
1
auto-calculate ADDED_MOS based on basissets
#131 opened Apr 7, 2021 by dev-zero Contributor Loading…
24
aiida-cp2k cli
#105 opened Apr 23, 2020 by dev-zero Contributor Loading…
11
First working version of Bands work chain.
#93 opened Mar 29, 2020 by yakutovicha Contributor Loading…
ProTip! Updated in the last three days: updated:>2026-08-08.