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.

Module Attributes

promote_ase_atoms(obj[, symmetry, update_info])

Convert ASE Atoms object to the one usable by SPRKKR.

Modules

ase
asr	This module just import ASR recipes. Thus, it allows to call them in the same way as the original ASR::.
bindings	This package contains wrapper routines for other physics codes and libraries.
common	sprkkr.common - common modules used in ase2sprkkr package
configuration	This module contains configuration, that could be changed, preferrably by .config/ase2sprkkr/__init__.py file
examples	Examples of the usage of ase2sprkkr.
gui
input_parameters	ase2sprkkr.input_parameters - SPR-KKR tasks' input files definitions.
output_files	Output files contains the objects for reading the results of SPRKKR calculations
outputs	This package contains the parsers of SPR-KKR output files.
physics	This module should contain the general stuff related to physics, lattice geometry and so on.
potentials	sprkkr.potential - SPR-KKR potential description, input and output routines
sprkkr	sprkkr.sprkkr - calculator for SPR-KKR and data structures used for describing the SPR-KKR computations
tools	Tools (scripts) for processing SPR-KKR results.
version	Module version