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Usage

akaitools turns AkaiKKR plain-text output into structured Python objects with a single function call:

from akaitools import parse_go, parse_dos, parse_spc

scf = parse_go("calculation.out")
dos = parse_dos("dos.out")
spc = parse_spc("calculation.spc")

Select a topic below to get started.

  • SCF output

    Parse convergence history, crystal structure, and per-atom electronic and magnetic properties.

    SCF

  • DOS output

    Access spin-resolved density of states components by index, element, or site type. Export to pandas.

    DOS

  • SPC output

    Read Bloch Spectral Function data and plot band-structure-like dispersions with k-path labels.

    SPC

  • Plotting

    Ready-made Matplotlib figures for DOS, spin-resolved DOS, and SCF convergence.

    Plotting

  • DataFrame export

    Convert DOS and SCF results to pandas DataFrames for filtering, integration, and CSV export.

    DataFrame export

  • CLI

    Quick summaries and JSON output from the command line, with no Python required.

    CLI

  • Input file generation

    Build AkaiKKR input files from scratch or reconstruct them from any parsed result for modification and re-running.

    Input file generation