Version 1.0.6

  • Sites data moved to ASE arrays to allow merging two Atoms structures

  • Testing switched to pytest

  • ARPES task fixies

Version 1.0.7

  • a2s_visualise_in_struct script fixed

  • a2s_visualise_in_struct accepts scale-radii argument to control the size of visualised atoms

  • make now by default install the ase2sprkkr even if the version number have not been changed

Version 2.0.0-beta1

User interface

  • Runtime documentation available.

  • Runtime documentation is added to the docstring and to the generated documentation. (so far for input parameters).

  • Class names refactored - abuse of ‘BaseSomething’ names solved.

  • Dangerous values (that do not pass the validity checks) are allowed.

Architecture changes

  • Allow the Keywords arguments to accept descirptions of the keywords.

  • Complex GrammarType were added.

  • Option has the result attribute, that can hold the processed value of an user input

  • Possibility to add ‘expert’ values to a configuration definition. The expert values are outputed only if they differ from the defaults.

  • Expert sections have been introduced. They are printed out only if there is any changes (from defaults).

  • The ARPES task have been documented and more options have been added.

  • The SCF task have been documented and more options have been added.

  • Default GrammarType for bool default values in InputParameters is now Flag.

  • Numbered arrays have been introduced to allow options like MDIR, MDIR1, MDIR2 etc…

  • Python 3.11 support added.

Version 2.0.0-beta2

User interface

  • es_finder integration for empty spheres finding

  • Support for 2D problems

  • Routines for building 2D problem

  • change_task method for InputParameters

  • calculate(…, directory=False) runs the calculation in a temporary directory


  • Sections validation

  • LatticeData class refactored

  • Brackets in value names are allowed

Version 2.0.1

  • Fix of sys-file generation

  • Hastily written ASE2SPRKKR slides included