Changelog

Version 3.4

  • Magnetization moments parse

  • Units uses unyts for better units support (retaining the unit user used)

  • Empty spheres uses spglib for symmetry (which solves some cases that have not been computed correctly )

  • ASE read/write compatibility

  • Allow to run computation inside Jupyter notebook

  • promote_ase_atoms exported

  • BSF and SCP outputs improved

  • Calculator do not longer overwrite the potential file, if it is given in constructor

  • Symmetry handling improved

  • Some fixies and enhancements for plotting

  • Allow async running of the process

  • Python 3.14 compatibility

  • MDIR option has no default value

  • SPEC task parser

  • Dij output file parser

Version 3.3.4

  • Sites are update according to the symbols during save

  • XAS task

  • Torque Task

  • Empty-spheres finding improved

  • MALF, MBET and MGAM options

  • BSF-SPN file added

  • K-path generating tool for BSF task

  • Layer and fermi argument to BSF plotting

  • –separate_plots argument for plotting routines

  • Uppasd task for generating Uppasd input files

  • Various fixies

Version 3.3.3

  • Added mesh parameter to empty spheres finding

  • Spacegroup from ASE is no longer used, since it have been deprecated

Version 3.3.2

  • Buildsystem changed to scikit-build-core (mesonpy do not support editable build at least in some setups)

  • Atoms rotating, shifting and flipping routines

  • Config file printing, value-setting etc. routines from cmdline

Version 3.2.5-beta

User interface

  • Better data validation, warnings on data validity

  • Bash ase2sprkkr commandline completing

  • Faster package loading, lazy loading of some modules/data definitions

  • Task BSF improved

  • Python 3.7, pyparsing 2.x, and numpy < 1.23 support dropped

  • Nomad uploading proof of concept

  • Configuration file improved, help available

  • Occupancy and symmetry handling fixed

  • show_structure tools a bit improved (it uses temp files by default)

  • Radial charge and potentials for multiple occupancy and FULLPOT

  • EMIN/EMAX can be always specified as EMINEV/EMAXEV

For developers

  • Switch element improved to allow implementation of if_defined element

  • Repeated arrays

  • Length element

  • Profiling

Version 3.1.0-beta

  • BSF task and result

  • Examples in package and documentation

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 tool

  • Test 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 syntax

  • Routines 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