Branches

• master default protected

  58ff401a · Merge branch 'LangevinBAOAB' into 'master' · Oct 24, 2025
• v4/emt_v3v4_wrapper

  6d0f6d90 · fix BaseCalculator type hint · Oct 14, 2025
  ase/ase!3856
• v4/unit_tests

  4a8364e8 · changed mark label · Oct 10, 2025
  ase/ase!3855
• v4/CalculationResults

  313003c6 · remove stray print · Oct 10, 2025
  ase/ase!3854
• v4/develop

  5ef79f6e · Merge branch 'docstring-fixes' into 'master' · Oct 07, 2025
• non_cart_polarisation

  26909d96 · initial changes · Oct 02, 2025
• v4/development-plan

  4d63368c · change the orphan directive · Sep 29, 2025
  ase/ase!3849
• v4/CalculationResults_old

  67995bf8 · Main body of calculation results · Sep 29, 2025
• v4_mwe_calculator_atoms_split

  12a833e0 · add representation of CalculationResults · Sep 29, 2025
  ase/ase!3783
• mwe_draft

  c8f2666e · initial outline drafts · Aug 08, 2025
• aims_polarization_implemented_prop

  7d977cbd · Added "polarization" as an implemented_property for aims · Jul 10, 2025
  ase/ase!3742
• issue-1015

  45753d25 · fix failing test · Jan 05, 2022
• issue-1022

  af24d805 · cleanup to minimise code inside try..except · Jan 05, 2022
• espresso_io_refactor_Mina

  4a869a0f · adding koffset · Dec 22, 2021
• speckhard/ase-exciting_calc

  3fa83524 · added parser for eigval.xml file · Dec 16, 2021
• socket-port0-test

  c2d06ece · claim more ports · Dec 08, 2021
• 1011-basecalculator-name-does-not-exist

  0fea2a49 · Merge branch 'bugfix-3.22.1' into 'master' · Dec 01, 2021
• defect-setup-utils

  de2359a5 · choose number of desired interstitials or adsorbates · Dec 01, 2021
• dftb-GenericFileIOCalculator

  34de8853 · DEV: (re-)enabled reading slako-dir location from environment variable (if not passed explicitly). · Nov 19, 2021
• orca-factory-dev

  4b017b9c · Added new test for IO functions of ORCA · Nov 19, 2021