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

• 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