ase2sprkkr

Full name: ase2sprkkr

Description

ase2sprkkr - ASE interface to SPR-KKR electron structure calculation.

This root package import a few most used objects to provide shortcuts to them.

Modules

ase2sprkkr.bindings

This package contains wrapper routines for other physics codes and libraries.

ase2sprkkr.version

Module version

ase2sprkkr.config

This module contains configuration, that could be changed, preferrably by .config/ase2sprkkr/__init__.py file

ase2sprkkr.sprkkr

sprkkr.sprkkr - calculator for SPR-KKR and data structures used for describing the SPR-KKR computations

ase2sprkkr.tools

Tools (scripts) for processing SPR-KKR results.

ase2sprkkr.input_parameters

ase2sprkkr.input_parameters - SPR-KKR tasks' input files definitions.

ase2sprkkr.outputs

This package contains the parsers of SPR-KKR output files.

ase2sprkkr.potentials

sprkkr.potential - SPR-KKR potential description, input and output routines

ase2sprkkr.physics

This module should contain the general stuff related to physics, lattice geometry and so on.

ase2sprkkr.ase

ase2sprkkr.asr

This module just import ASR recipes. Thus, it allows to call them in the same way as the original ASR::.

ase2sprkkr.visualise

ase2sprkkr.output_files

ase2sprkkr.common

sprkkr.common - common modules used in ase2sprkkr package