Changelog
Version 3.0.2-beta
Host Madelung potential and Charge moments parsing
Sites ASE array
Various fixies
Test tool to run tests
has_symmetry and break_symmetry methods of Site and SiteType
Version 3.0.0-beta
User interface
Empty spheres finding has been added
SiteType class added: sites are now always distinct, site_types can be shared between sites due to symmetry
The JXC task have been added
Total DOS for DOS plotting added
DOS improved (arithmetics, access by atom type)
ARPES configuration improved
The possibility to define own tasks or modify the defaults of the tasks for the user have been added
Parsing of the task outputs improved
Energies in SCF output refactored
Parsing of POTENTIAL and CHARGE sections of potential file
ProcessOutputReader.read_from_file can be called as classmethod
Occupancies can now have string indices (since some other codes produce such occupancies)
Partial occupancy is not upnormalized, vacum pseudoatom is added instead
Energies in SCF result are returned in more uniform way
Writing of modified output files is possible
KRMT and KRWS configuration values added
Tools
Tools (
a2s_...
) have been integrated into one ase2sprkkr toolTest tool introduced to test the ase2sprkkr installation
Run tool for running the calculations using prepared .pot files
Various tools and plotting fixies
Internals
NumpyArray grammar type improved
Some fixies and code lininting
Repeated configuration allowed - for parsing output files (e.g. iterations of SCF cycle)
The possibility to emit a warning to the options was added
Build backend changed to Meson to allow build cython empty spheres
Testing fully switched to pytest, the unittest dependency has been dropped
Refactoring
Output files moved to a separate directory
Configuration definitions splitted to several files
Version 2.2.1
Fix of ConfigurationContainer.set_values
Version 2.2.0-beta
a2s_plot_output can handle DOS and BSF output files
ARPES task fix
Arithmetic can be done with DOS result
executable_postfix argument of calculator renamed to executable_suffix to make it consistent with the name of the environment variable
User-defined input parameters for repeatedly used task
Plotting improved
Better help values for output files
Internals
Generated type improvement
Switch grammar element: format of a parsed file can depend on the previously parsed values
Gather grammar element for
NAME1 NAME2 = VALUE1 VALUE2
syntaxRoutines for plotting the results are (i hope) stabilized
Various small improvements and fixies
Version 2.1.1
User interface
ARPES and SCF task definition improved
ARPES SPC results can be parsed and plotted
DOS results parsing
FULLPOT mode for SCF calculation
a2s_plot_output script to plot SPC results
Better naming of input and potential files
Gilbert TASK added (experimental, not tested)
input_parameters.change_task method fixed
[] access to array options/values (no need for VARIABLE()[] notation)
Numbered arrays (e.g. CONTROL.MDIR) can be set using arrays
Better formating of input parameters
Some minor tweaks and corrections of input parameters
Internals
GrammmarTypes refactorized (splitted to more files)
NumpyArray and RestOfTheFile grammar types for output files
Generated grammar types and values for easy access to output files
Calculator.save_input refactored
Version 2.0.4
Some fixies
ASR repcipies available as ase2sprkkr.asr subpackage
Version 2.0.1
Fix of sys-file generation
Hastily written ASE2SPRKKR slides included
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 2.0.0-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 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 1.0.6
Sites data moved to ASE arrays to allow merging two Atoms structures
Testing switched to pytest
ARPES task fixies