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