Branches

• master default protected

  bc254209 · Mention RAFFLE in ecosystem · May 06, 2025
  ase/ase!3675
• no-parallel-hang-on-missing-d3

  79e2fa1d · cleaner exceptions · May 05, 2025
• supercell_3d_defects

  271c6db6 · Updated _screen_supercell_size to integer comparison · Apr 30, 2025
• use-ase-datafiles-for-tersoff

  970709c8 · Use `ase-datafiles` · Apr 30, 2025
• mac-keys-gui

  d2e7f2ea · Ruff checks · Apr 30, 2025
• gui_status_for_non_collinear_spin

  2e3351d2 · Changed gui status to include non collinear spins · Apr 29, 2025
• thermochemistry-init-geometry

  bf428a11 · Added types and docstring · Apr 29, 2025
• ideal-gas-thermo-changes

  032d5037 · Work in progress: Better sorting of vib energies · Apr 28, 2025
• add-tersoff-default

  552ccc3b · Update `changelog.d` · Apr 27, 2025
• remove-tersoff-set-parameters

  d3cbb2d2 · Remove `set_parameters` in favor of direct access · Apr 27, 2025
• enable-serial-ase

  75bd512d · _get_comm tries again to initialize MPI · Apr 14, 2025
• windows-tests

  4432e787 · reenable windows ci job · Apr 10, 2025
• fix-neb-ends

  039085db · Use `np.full` and `np.nan` for initialization · Apr 04, 2025
• format-some-db-files

  7e969aab · Format some db-files · Mar 31, 2025
• my-db-stuff

  24441839 · Merge branch 'master' into ase-db-backends · Mar 31, 2025
• unify-to-comm

  4e94d921 · Use `comm` instead of `communicator` · Mar 27, 2025
• pyfhiaims-io-processing

  3c00b22d · Fix lint errors · Mar 11, 2025
• aims_socket_std_io

  225be3c3 · Set stdout for io calculation in FHI-aims · Mar 10, 2025
• read_output_ORCA

  14a17454 · ruff format · Mar 10, 2025
• add-mattersim

  1fe15718 · Added MACE calculator · Mar 08, 2025