All pull requests

Pull requests

• Make cp2k-output-tools optional

  #231·cpignedoli opened Aug 11, 2026Collaborator·

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• Fix OT unoccupied eigenvalue bandgaps

  #230·cpignedoli opened Jun 22, 2026Collaborator·

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• [pre-commit.ci] pre-commit autoupdate

  #229·pre-commit-ci[bot] opened Apr 7, 2025Bot·

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• added sorting of trajectories according to stepid

  #218·cpignedoli opened Sep 10, 2024Collaborator·

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• use kind_name as element tag in the xyz file

  #216·superstar54 opened May 13, 2024Member·

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  1

• auto-calculate ADDED_MOS based on basissets

  #131·dev-zero opened Apr 7, 2021Contributor·

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  24

• aiida-cp2k cli

  #105·dev-zero opened Apr 23, 2020Contributor·

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  11

• First working version of Bands work chain.

  #93·yakutovicha opened Mar 29, 2020Contributor·

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