Feature Checklist for v2

This is a first-cut checklist for the v2 release. It could be re-organized.

• [ ] community wish list

  • [ ] user-requested changes

  • [x] move libhkl to be a replaceable back-end computation library

  • [x] easy to save/restore configuration

  • [ ] easy to use different engines

    • [ ] documentation

    • [ ] example(s)

    • [ ] tests

  • Axes

    • [x] Make it easy to provide additional axes

      • [ ] rotation about arbitrary vector

      • [x] Solvers with different reciprocal-space axes

      • [~] extra parameters, as required by solver

    • [x] user can choose different names for any of the diffractometer axes

  • [~] Default diffractometer geometries

  • [ ] Bragg Peak optimization tools

  • [x] Defining orientation matrix or matrices (set UB)

  • [x] Simulating diffraction and diffractometer modes

  • [x] Built in reciprocal space plans (or scans)

  • [x] Choice of calculation engines other than the hkl C package

  • Solver API

    • [x] a structure (dict or struct) describing a geometry (motors, reference positions, and constraints)

    • [ ] observed mapping between real and reciprocal space to give you the “U” of the UB matrix

    • [ ] the crystallography to give you the “B”

    • [x] Solver: custom project

    • [x] Solver: python-wrapped components from libhkl

    • [ ] Solver: SPEC

    • [ ] easy to switch between solvers at run time so that new things can be validated

  • [ ] analyzers and polarizers

  • Reflections

    • [x] reflection is a Python class

    • [x] addReflection(), when to use current positions

    • [x] avoid duplications

    • [x] label each reflection

    • [ ] write orientation reflections with scan, also

    • [ ] cahkl() should make nice report when reflection can’t be reached

  • Other

    • [x] modify existing sample

    • [ ] control display precision in wh() and pa()

    • [ ] crystallographic zones

• [ ] Solvers

  • [x] libhkl

  • [ ] ad-hoc geometries

  • [ ] diffcalc

  • [ ] TwoC unknown

  • [ ] xrayutilities

  • [ ] SPEC server

• [ ] Documentation

  • [ ] Choosing the default forward() solution.

  • [ ] documentation from hklpy.

  • [x] How to calculate UB from 2 reflections.

  • [ ] How to hold axes fixed during forward() transformation.

  • [ ] How to migrate from hklpy v1.

  • [x] How to refine lattice from 3 reflections.

  • [x] How to set UB directly.

• [ ] Diffractometer-Operations API

  • [x] solver:

  • [x] geometry:

  • [x] samples:

  • [x] lattice:

  • [x] reflections:

  • [x] configuration:

    • [x] export

    • [x] restore

  • axes

    • pseudos

      • [x] dict

      • [x] list

      • [x] tuple

      • [x] PseudoPosition

    • reals

      • [x] dict

      • [x] list

      • [x] tuple

      • [x] RealPosition

  • [x] transformations

    • [x] forward (pseudos -> reals)

    • [x] inverse (reals -> pseudos)

  • user friendliness

    • [ ] features from hklpy

  • [x] position targets

    • [ ] numpy arrays

    • [x] scalars

• [x] Operations-Solver interface transactions API

  • [x] axes : assignment : automatic

  • [x] axes : assignment : named

  • [x] axes : convert names between diffractometer and solver

  • [x] axes : expected pseudos

  • [x] axes : expected reals

  • [x] constraints

  • [x] geometry : get

  • [x] geometry : set

  • [x] orientation : calculate UB from 2 reflections

  • [x] orientation : export

  • [x] orientation : restore

  • [x] reflection : add

  • [x] sample : add

  • [x] sample : get

  • [x] sample : list all

  • [x] sample : remove

  • [x] solver : get

  • [x] solver : set

  • [x] transformation : forward (pseudos -> reals)

  • [x] transformation : inverse (reals -> pseudos)

• [ ] Performance

  • [ ] minimum 2,000 inverse() operations/second

  • [ ] minimum 2,000 forward() operations/second

• [ ] Backends - feature support

  • [ ] diffcalc_dls

  • [x] hkl_soleil (libhkl)

    • [x] axes : expected pseudos

    • [x] axes : expected reals

    • [x] extra parameters

    • [x] geometry : list all available geometries

    • [x] geometry : set

    • [x] list available solvers

    • [x] mode : list all available modes

    • [x] mode : set

    • [x] orientation : calculate UB from 2 reflections

    • [!] orientation : return B matrix (not provided by hkl_soleil)

    • [x] orientation : return U matrix

    • [x] orientation : return UB matrix

    • [!] orientation : set B matrix (not provided by hkl_soleil)

    • [x] orientation : set U matrix

    • [x] orientation : set UB matrix

    • [x] reflection : add

    • [x] reflection : remove all

    • [x] sample : add

    • [x] sample lattice : add

    • [x] sample lattice : refine from >2 reflections

    • [x] transformation : forward (pseudos -> reals)

    • [x] transformation : inverse (reals -> pseudos)

  • [ ] no_op

  • [ ] spec

  • [x] th_tth

    • axes : expected

      • [x] pseudos

      • [x] reals

    • geometry

      • [x] list all available geometries

      • [x] set

    • mode

      • [!] set (does not apply, only 1 mode)

      • [x] list available

    • [x] orientation : calculate (does not apply, empty [] as result)

    • [x] sample : add

    • [x] sample lattice

      • [x] add

      • [!] refine (does not apply)

    • [x] reflection

      • [x] add

      • [x] remove all

    • transformation

      • [x] forward (pseudos -> reals)

      • [x] inverse (reals -> pseudos)

    • [x] wavelength : set