CastepReader.jl

Julia package for reading plane-wave DFT code CASTEP input/output files.

Implemented readers:

  • ome_bin
  • cst_ome
  • bands
  • cell
  • param
  • pdos_bin

Working but still being improved:

  • castep_bin/check

Notes

  • Units are not handled for binary data from check/castep_bin file - these are the internal atomic units

    • Energies are likely to be in Hartree
    • Length units are likey to be in Bohr
    • Lattice vectors are stored as matrices of row vectors rather than the column vectors

  • The unit system may need to be reworked - returning data with units may not always be desirable (for sake type dispatch)

  • More quantities from the castep_bin/check file can be read if the scehma is known.

  • Units of the wavefunction/charge density needs to be determined