Software ASE2SPRKKR for electronic structure calculation

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F21%3A43964558" target="_blank" >RIV/49777513:23640/21:43964558 - isvavai.cz</a>

Result on the web

<a href="http://www.ntc.zcu.cz/vysledky/sw/NTC-ASW-21-001.html" target="_blank" >http://www.ntc.zcu.cz/vysledky/sw/NTC-ASW-21-001.html</a>

DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Software ASE2SPRKKR for electronic structure calculation

Original language description

ASE2SPRKKR is a software package, that allows using SPR-KKR, a program for electronic structure calculation, within ASE (The atomic simulation environment). The atomic simulation environment is a Python package, that allows using various programs for electronic structure calculation through one well-proposed interface. Thus, ASE2SPRKKR opens a new and more user-friendly and configurable way how to use SPR-KKR. Moreover, the interface makes it possible to combine the capabilities of the programs to achieve a synergy effect. Hence, the implementation of the SPR-KKR wrapper for ASE allows to solve problems related to electronic structure calculations, which can not be solved before, e.g. to interconnect the SPR-KKR program with programs for spectroscopy. The main task of the ASE2SPRKKR package is to read and write configuration and problemdefinition files for SPR-KKR and to extract information from the its output. SPR-KKR is a legacy program; its do not use any of today’s standard formats (e.g. YAML or JSON), but it uses their proprietary one. The SPR-KKR configuration and problem-definition files are divided into sections, each section contains configuration values, identified either by its name or by its position within the file, each value has its data type (including even complex ones as e.g. tuples of values or even data tables). Each section has a different content and sometimes even a different format of its content. To solve the task, ASE2SPRKKR defines a set of classes, with which the elements of the configuration files formats (i.e. sections and configuration options) are defined in a declarative way. This approach allows keeping the definition of the formats of the files in very readable, maintainable, and (since some files have very similar structure) reusable form. This makes it easy e.g. to update the format definition to reflect the changes introduced with new versions of SPR-KKR, same as to define a new section of a problem-definition file if there is a need. Moreover, the methods for both reading and writing the configuration files are automatically derived from the definition: thus one can avoid the pain of keeping them mutually synchronized. And last but not least, this approach also allows defining the object that can hold the particular configuration: such object can validate the configuration, suggest the configuration options to the user, supply himdocumentation of a given configuration option, etc.

Czech name

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Czech description

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Type

R - Software

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Computational and Experimental Design of Advanced Materials with New Functionalities</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2021

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Internal product ID

NTC-ASW-21-001

Technical parameters

Technické parametry: Vyvinutá ASE2SPRKKR je softwarový balík, který umožňuje použití SPR-KKR. Tento software je určený pro výpočet elektronických struktur pomocí &quot;The atomic simulation environment&quot; (ASE). David Lávička, Západočeská univerzita v Plzni (IČO 49777513), Nové technologie - výzkumné centrum, Univerzitní 8, 306 14 Plzeň, 377634712, dlavicka@ntc.zcu.cz. Viz odkaz http://www.ntc.zcu.cz/vysledky/sw/NTC-ASW-21-001.html

Economical parameters

Vyvinutý software zjednodušuje a umožňuje použití různých programů pro výpočet elektronické struktury. Nově vytvořený software ASE2SPRKKR také zjednodušuje obsluhu a práci především uživatelsky přívětivějším použitím výpočetní kódu SPR-KKR.

Owner IČO

49777513

Owner name

Západočeská univerzita v Plzni