qpms/TODO.md

1.8 KiB

TODO list before public release

  • Tests!
  • Docs!
  • Cross section calculations.
  • Field calculations.
  • Complex frequencies, n's, k's.
  • Transforming point (meta)generators.
  • Check whether moble's quaternions and my quaternions give the same results in tmatrices.py
  • Ewald summations of all types of lattices (dimensionality-wise).
  • Split lattices.h into separate point generator and lattice vector manipulation parts.
    • Maybe move something from the .h to .c file.
  • Check exact normalisation convention of scuff-tmatrix output.
  • Check whether the Condon-Shortley phase affects the form of Wigner matrices.
  • The xflip, yflip and possible i-factor problem.
  • General 3D point group symmetries.
    • Instead the current hard-coded limited set.
    • The generation, finding subgroups etc. should be "easy" with quaternions and stuff, as the set is quite limited, see Wikipedia.
    • Not sure about the representations, though.
    • As a description of a T-matrix / particle metadata.
  • Nice CLI for all general enough utilities.
  • Remove legacy code.
  • Split qpms_c.pyx.
  • Reduce compiler warnings.
  • Python exceptions instead of hard crashes in the C library where possible.
  • Scatsystem init sometimes fail due to rounding errors and hardcoded absolute tolerance in the qpms_tmatrix_isclose() call.
  • Prefix all identifiers. Maybe think about a different prefix than qpms?
  • Consistent indentation and style overall.
  • Rewrite the parallelized translation matrix, mode problem matrix generators in a way that reuses as much code as possible without copypasting

Nice but less important features

  • Static, thread-safe caches of constant coefficients + API without the current "calculators".