To do list

[edoyango]

• [x] 1. setup package with poetry

  • Would prefer package be installable via pip insall git+https://...
  • Need to be able to compile for platform, or
  • use existing binary

• [x] 2. implement algorithm for arbitrary dimensions

  • Got the code, just need to implement

• [x] 3. improve interface

  • [x] accept C ordered ndarrays
  • [x] shrink pair array and remove number of pairs as return
  • [ ] (maybe) separate structure and find pairs function (like how cKDTree object is created first and then query_pairs is run).
  • [x] have option to return ndarray or list of sets
  • [ ] have option to provide pre-size parameter. Otherwise, automatically append/size array as needed. No longer planned as this strategy decreases performance significantly.

• [x] 4. improve Fortran - Python interface

  • Make unneeded subroutines private (or don't export them to Python)
  • Give better names to Fortran subroutines.

• [x] 5. create some performance data and compare with scipy

  • performance wrt number of points, cutoff distance, dimension
  • memory usage
  • Generate some general guidance on when to use which package

• [ ] 6. optimise

  • mainly memory usage
  • but potential for minor performance improvements too

• [ ] 7. Add AVX512 version.

[edoyango]

1. completed with https://github.com/edoyango/closefriends/commit/495b01eaeda56117aadedd7328afc0bb27f18a7b

[edoyango]

2. completed with 156f036c433d8f2447717d6f25413702353cb42f

[edoyango]

4. done with 29f3dcb820c9db4215c6483b52eebe356b4d2a59

[edoyango]

3. almost done with 8f99a54e8304b9235bb86f04e44b98ed6d3a7443 (needs debugging)