Changelog
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
Internals
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