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Pull requests: aiidateam/aiida-cp2k

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Pull requests list

handling of SCF not converged if walltime not exceeded
#224 opened Jan 26, 2025 by cpignedoli • Draft
fixing parser for v2024.3
#223 opened Jan 23, 2025 by cpignedoli Loading…
Make restart tests work
#222 opened Jan 15, 2025 by yakutovicha Loading…
1
10
added sorting of trajectories according to stepid
#218 opened Sep 10, 2024 by cpignedoli Loading…
[pre-commit.ci] pre-commit autoupdate
#217 opened Jul 2, 2024 by pre-commit-ci bot Loading…
use kind_name as element tag in the xyz file
#216 opened May 13, 2024 by superstar54 Loading…
1
Add UpfData input namespace
#194 opened Aug 24, 2023 by yakutovicha Loading…
auto-calculate ADDED_MOS based on basissets
#131 opened Apr 7, 2021 by dev-zero Loading…
24
aiida-cp2k cli
#105 opened Apr 23, 2020 by dev-zero Loading…
11
First working version of Bands work chain.
#93 opened Mar 29, 2020 by yakutovicha Loading…
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