ASE2SPRKKR

Contents

  • How to use the package
  • More about the package installation
  • Philosophy of the package (for developers)
  • Changelog
  • Hastily written ASE2SPRKKR slides

Links

  • ASE2SPRKKR homepage
  • ASE - atomic simulation environment
  • SPR-KKR
  • GitHub repository
  • PyPI package
  • SPR-KKR manual

Class documentation

  • ase2sprkkr
    • ase
    • bindings
    • common
    • input_parameters
    • outputs
    • physics
    • potentials
    • sprkkr
      • atomic_types
      • atoms_region
      • build
      • calculator
      • configuration
      • io_data
      • occupations
      • radial_meshes
      • reference_systems
      • sites
      • sprkkr_atoms
      • sprkkr_grammar_types
      • structure
      • sysfile
      • test
        • init_tests
        • test_build
        • test_calculator
        • test_sites
        • test_sprkkr_atoms
        • test_sysfile
    • tools
    • version
ASE2SPRKKR
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test

Full name: ase2sprkkr.sprkkr.test

Description

Modules

ase2sprkkr.sprkkr.test.init_tests

Routines and classes used in tests

ase2sprkkr.sprkkr.test.test_build

ase2sprkkr.sprkkr.test.test_calculator

ase2sprkkr.sprkkr.test.test_sites

ase2sprkkr.sprkkr.test.test_sprkkr_atoms

ase2sprkkr.sprkkr.test.test_sysfile

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© Copyright 2021, Matyáš Novák & Jano Minár.

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