ASE2SPRKKR software package

ASE2SPRKKR package provide an interface that allow use of the SPR-KKR package to electronic structure calculation within Atomic Simulation Environment (abbreviated as ASE) — Python tool that integrates the various tools for electronic structure calculation.

Usefull links

• SPR-KKR

• ASE - Atomic Simulation Environment

• Online version of this documentation

• GitHub repository of the ASE2SPRKKR package

• SPR-KKR manual

Contents

• How to use the package
  • Installation
  • Usage
    • Computing a bulk material
    • Defining the material properties
    • Reading the results
    • Setting the task type and input parameters
    • Working with potential files
    • Generating the input files
    • A note about potentials and atoms and input_parameters
    • MPI calculations
    • Bundled tools
  • Contributing and error reporting
• More about the package installation
  • Installation of the package using package managers
    • Further notes
  • Install the packages from GIT (and/or source codes)
    • Requirements
    • Obtaining the package using GIT
    • Using the package (without installing the pip/conda packages)
    • Installation of the package from the sources
  • Documentation of the package
  • How to contribute or to report a bug
• Philosophy of the package (for developers)
  • The base philosophy of the package
  • Structure of the package
    • common
    • input_parameters
    • potentials
    • outputs
    • sprkkr
    • tools
  • Reading the configuration files
  • Writing the configuration files
  • Running the program
• Changelog
  • Version 1.0.6
  • Version 1.0.7
  • Version 2.0.0-beta1
    • User interface
    • Architecture changes
  • Version 2.0.0-beta2
    • User interface
    • Internals
  • Version 2.0.1
• Hastily written ASE2SPRKKR slides

Class documentation

ase2sprkkr

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

Indices and tables

• Index

• Module Index

• Search Page