_checklist_v2.md

(v2_checklist)=

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
  • move libhkl to be a replaceable back-end computation library
  • easy to save/restore configuration
  • easy to use different engines
    • documentation
    • example(s)
    • tests
  • Axes
    • Make it easy to provide additional axes
      • rotation about arbitrary vector
      • Solvers with different reciprocal-space axes
      • [~] extra parameters, as required by solver
    • user can choose different names for any of the diffractometer axes
  • [~] Default diffractometer geometries
  • Bragg Peak optimization tools
  • Defining orientation matrix or matrices (set UB)
  • Simulating diffraction and diffractometer modes
  • Built in reciprocal space plans (or scans)
  • Choice of calculation engines other than the hkl C package
  • Solver API
    • 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"
    • Solver: custom project
    • 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
    • reflection is a Python class
    • addReflection(), when to use current positions
    • avoid duplications
    • label each reflection
    • write orientation reflections with scan, also
    • cahkl() should make nice report when reflection can't be reached
  • Other
    • modify existing sample
    • control display precision in wh() and pa()
    • crystallographic zones
• Solvers
  • libhkl
  • ad-hoc geometries
  • diffcalc
  • TwoC unknown
  • xrayutilities
  • SPEC server
• Documentation
  • Choosing the default forward() solution.
  • documentation from hklpy.
  • How to calculate UB from 2 reflections.
  • How to hold axes fixed during forward() transformation.
  • How to migrate from hklpy v1.
  • How to refine lattice from 3 reflections.
  • Save & restore diffractometer configuration (includes orientation).
  • How to set UB directly.
• Diffractometer-Core API
  • solver:
  • geometry:
  • samples:
  • lattice:
  • reflections:
  • configuration:
    • export
    • restore
  • axes
    • pseudos
      • dict
      • list
      • tuple
      • PseudoPosition
    • reals
      • dict
      • list
      • tuple
      • RealPosition
  • transformations
    • forward (pseudos -> reals)
    • inverse (reals -> pseudos)
  • user friendliness
    • features from hklpy
  • position targets
    • dicts
    • lists
    • numpy arrays
    • scalars
    • tuples
• Core-Solver interface transactions API
  • axes : assignment : automatic
  • axes : assignment : named
  • axes : convert names between diffractometer and solver
  • axes : expected pseudos
  • axes : expected reals
  • constraints
  • geometry : get
  • geometry : set
  • orientation : calculate UB from 2 reflections
  • orientation : export
  • orientation : restore
  • reflection : add
  • sample : add
  • sample : get
  • sample : list all
  • sample : remove
  • solver : get
  • solver : set
  • transformation : forward (pseudos -> reals)
  • transformation : inverse (reals -> pseudos)
• Performance
  • minimum 2,000 inverse() operations/second
  • minimum 2,000 forward() operations/second
• Backends - feature support
  • ad hoc geometries
  • diffcalc_dls
  • hkl_soleil (libhkl)
    • axes : expected pseudos
    • axes : expected reals
    • extra parameters
    • geometry : list all available geometries
    • geometry : set
    • list available solvers
    • mode : list all available modes
    • mode : set
    • orientation : calculate UB from 2 reflections
    • [!] orientation : return B matrix (not provided by hkl_soleil)
    • orientation : return U matrix
    • orientation : return UB matrix
    • [!] orientation : set B matrix (not provided by hkl_soleil)
    • orientation : set U matrix
    • orientation : set UB matrix
    • reflection : add
    • reflection : remove all
    • sample : add
    • sample lattice : add
    • sample lattice : refine from >2 reflections
    • transformation : forward (pseudos -> reals)
    • transformation : inverse (reals -> pseudos)
  • no_op
  • SPEC server
  • th_tth
    • axes : expected
      • pseudos
      • reals
    • geometry
      • list all available geometries
      • set
    • mode
      • [!] set (does not apply, only 1 mode)
      • list available
    • orientation : calculate (does not apply, empty [] as result)
    • sample : add
    • sample lattice
      • add
      • [!] refine (does not apply)
    • reflection
      • add
      • remove all
    • transformation
      • forward (pseudos -> reals)
      • inverse (reals -> pseudos)
    • wavelength : set
  • xrayutilities