Branches

• reworked-castep-io

  95c85e2d · expand custom checks for castep.out parser · Apr 26, 2023
• master default

  f8bace35 · Merge branch 'voxel_size' into 'master' · Nov 30, 2021
  ase/ase!343
• dftb-forces-fix

  b32bb1bf · Merge remote-tracking branch 'upstream/master' into dftb-forces-fix · Jul 24, 2020
  ase/ase!1953
• add-raw-cif-labels

  41f0e6f4 · Merge branch 'add-raw-cif-labels' of gitlab.com:stur86/ase into add-raw-cif-labels · Feb 11, 2020
  ase/ase!1663
• dftb-charges-fix

  4e679056 · Fixed a small bug with reading charges in DFTB+ results for latest version · Nov 13, 2019
  ase/ase!1487
• add-magres-sus

  8a21c9a1 · Moved susceptibility to a calculator · Sep 30, 2019
  ase/ase!1391
• ajjackson/ase-castep-conflicts

  693b3f12 · Option values are now correctly set to None when necessary · Jul 04, 2019
  ase/ase!1258
• ase-bug-fix

  9176384c · Fixed a small DFTB+ Calculator bug · Jun 12, 2019
  ase/ase!1221
• fix-xyz-writer

  ee35b406 · Included tolerant argument to specify behaviour when meeting unhashable type · Jun 07, 2019
  ase/ase!1210
• magres-py3-fix

  1300f82f · Merge remote-tracking branch 'upstream/master' into magres-py3-fix · Mar 20, 2019
  ase/ase!1107
• fix_castep_read_blocks

  2fd7cd30 · Fixed a problem with accessing None return values · Mar 13, 2019
  ase/ase!1115
• fix-spacegroup-setting-conflict

  a5081dfd · Removed old diff file included by mistake · Sep 25, 2018
  ase/ase!967
• fix-quaternion-rotmatrix

  ea4a1a09 · Added test case for rotation matrices generated by quaternions · Jul 31, 2018
  ase/ase!905
• fix-castep-calculator-bugs

  8527e08f · MAINT: removed usage of os.chdir throughout ase.calculators.castep · Nov 06, 2017
  ase/ase!659
• magres-support-file-descriptor

  3dc87e3d · ENH: added support for file descriptors in Magres format · Nov 06, 2017
  ase/ase!658
• magres-io-python3-fix

  e25de983 · BUG: fixed a couple lines that did not work with Python3 · Apr 13, 2017
  ase/ase!480
• improve-quaternions

  d048fbbc · Implemented suggestions on styling and testing · Mar 06, 2017
  ase/ase!440
• magres-custom-species

  bc9f1859 · ENH: Added support for CASTEP custom species in writing magres files · Nov 29, 2016
  ase/ase!357
• generic-castep-cell-blocks

  1e7d10a6 · Added proper support for Spacegroup reading from SYMMETRY_OPS · Sep 22, 2016
  ase/ase!288
• castep-custom-species

  eab39770 · Added support for writing out custom species · Sep 20, 2016
  ase/ase!280