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  • Merge requests
  • Open 207
  • Merged 2,438
  • Closed 374
  • All 3,019

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  • Update Kim commands for lammps
    !3026 · created Sep 19, 2023 by Yannick Couzinié
    • 0
    updated Sep 19, 2023
  • BUG: fix cell gradient in `ExpCellFilter`
    !3024 · created Sep 18, 2023 by Kohei Shinohara   3.23.0
    • 4
    • 15
    updated Sep 22, 2023
  • Support dipole moments in ORCA
    !3020 · created Sep 14, 2023 by Jakub Fojt
    • 8
    updated Sep 20, 2023
  • Extend test for `fractional` in `write_gen`
    !3019 · created Sep 14, 2023 by Yuji Ikeda
    • 0
    updated Sep 19, 2023
  • Allow extra whitespace in NWChem output
    !3018 · created Sep 14, 2023 by Jakub Fojt
    • Approved
    • 14
    updated Sep 21, 2023
  • ENH: add the constraint FixExternals to ase.constraints.py
    !3017 · created Sep 13, 2023 by kirkbadger18
    • 2
    updated Sep 21, 2023
  • Add functionality to write image flags to `write_lammps_data`
    !3016 · created Sep 08, 2023 by Yuji Ikeda
    • 1
    updated Sep 20, 2023
  • BUG: Update espresso.py to fix parsing bug when nkpts>=100000
    !3007 · created Sep 01, 2023 by Dionysios Sema
    • 5
    updated Sep 21, 2023
  • Set keep_alive=True by default in LAMMPSlib calculator
    !3006 · created Aug 31, 2023 by Chuck Witt
    • 1
    • 5
    updated Sep 05, 2023
  • Gallery example tuning povray with bonds
    !3005 · created Aug 24, 2023 by Michael Waters
    • 0
    updated Sep 20, 2023
  • ENH: Handle multiple EON .con files (`ase.io.writer`)
    !2982 · created Aug 02, 2023 by Rohit Goswami
    • 1
    updated Sep 21, 2023
  • Additional functionality in calc turbomole/parameters
    !2979 · created Aug 01, 2023 by Sebastian Schwan
    • 1
    updated Sep 21, 2023
  • New interface for the ONETEP code
    !2975 · created Jul 28, 2023 by TomD
    • 1
    • 43
    updated Sep 21, 2023
  • BUG: Update file dftb.py to fix DFTB+ calculator error in dipole moment output reader
    !2973 · created Jul 26, 2023 by Louie Slocombe
    • 1
    • 2
    updated Sep 21, 2023
  • Strip all trailing whitespace
    !2969 · created Jul 24, 2023 by Richard Barnes
    • 10
    updated Aug 11, 2023
  • Add and apply isort to pre-commit and CI
    !2964 · created Jul 23, 2023 by Richard Barnes
    • 1
    • 20
    updated Sep 21, 2023
  • ENH: Add more type annotations
    !2961 · created Jul 20, 2023 by Richard Barnes
    • 39
    updated Aug 25, 2023
  • ENH: Tests return None
    !2960 · created Jul 20, 2023 by Richard Barnes
    • 11
    updated Aug 02, 2023
  • BUG: add KP_Enter bindings along with Return ones (GUI)
    !2959 · created Jul 20, 2023 by Théo Cavignac
    • 0
    updated Sep 19, 2023
  • Draft: QE IO improvements
    !2953 · created Jul 16, 2023 by Anubhab Haldar
    • 0
    updated Jul 16, 2023
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