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
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