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Release History

v1.1.1 (released 2024-08-07)

New Features and/or Enhancements

  • Add APS POLAR diffractometer geometry.

Fixes

  • Resolve problem with configuration attributes of Diffractometer class.

Maintenance

  • Add EPICS IOCs to GitHub workflow unit test suite.
  • Drop Python 3.7 from unit test suite matrix.
  • Reorganized the web site docs to be easier to navigate.

v1.1.0 (released 2024-01-13)

Add new geometries from upstream libhkl.

New Features and/or Enhancements

  • Add DiffractometerConfiguration to export & restore configuration and orientation.
  • Add Petra3_p23_4c diffractometer geometry.
  • Add Petra3_p23_6c diffractometer geometry.
  • Add SoleilNanoscopiumRobot diffractometer geometry.
  • Add SoleilSixsMed2p3v2 diffractometer geometry.
  • Export and restore diffractometer configuration as JSON string, YAML string, Python dictionary, or file.
  • Add user.current_diffractometer() function.
  • Add axes_r, axes_w, & axes_c properties to both calc & engine.
  • Build tables of diffractometer geometry, engines, and modes from libhkl API.
  • Export and reload diffractometer configuration as JSON string, YAML string, or Python dictionary.

Fixes

  • diffract.forward() should pick solution consistent with diffract.forward_solution_table(), if it can. Otherwise, fall back to previous iterative method.
  • Make util.list_orientation_runs() work with databroker v1.2 or v2+.
  • Make util.run_orientation_info() work with databroker v1.2 or v2+.
  • Resolved under-reported problems in CI unit tests.
  • util.restore_reflections() use renamed motor axes if so defined.

Maintenance

  • Add pre-commit checks.
  • Add apischema to package requirements.
  • Add test for or_swap().
  • Change documentation theme to pydata-sphinx-theme.
  • Documentation ZIP file uploaded as artifact with each build. Great for review!
  • Expand testing to to Py3.8 - Py3.11.
  • Fix code in util.restore_reflections() that failed unit tests locally.
  • Make it easier to find the SPEC command cross-reference table.
  • Update packaging to latest PyPA recommendations.
  • Validate user input to sample.add_reflection().

Deprecations

  • Deprecate the fit parameter in diffractometer constraints.

v1.0.4 (released 2023-10-06)

Maintenance release.

Fixes

  • util.run_orientation_info() failed when no primary stream present.
  • Broken link in documentation.

Maintenance

  • Move table with SPEC commands cross-reference to a HOWTO document.
  • util.list_orientation_runs() added progress bar.
  • Support Py3.8, 3.9, 3.10, & 3.11
  • Support libhkl v5.0.0.3001 (& v5.0.0.3357 when ready)

v1.0.3 (released 2022-06-22)

Maintenance release.

Maintenance

  • Publish to PyPI from GitHub Actions workflow.
  • Enable installation by pip.
  • Update the conda environment.
  • Show how to install hklpy.
  • Revise how Jupyter notebook examples are published.

v1.0.2 (2022-06-14)

Maintenance release.

Maintenance

  • No longer need to import gi; gi.require_version('Hkl', '5.0') first. Just import hkl and the other steps will be done by the package.

v1.0.1 (2021-09-20)

Maintenance release.

Maintenance

  • Increase precision of A_KEV constant to match 2018 CODATA value.
  • Document the max_forward_iterations attribute.
  • Provide project description for PyPI packaging.

Contributors

  • Andi Barbour, NSLS-II

v1.0.0 (2021-09-13)

First production release.

Breaking Changes

  • Python 3.6 no longer supported.
  • Constraint moved from hkl.diffract to hkl.util
  • Wavelength now saved with each reflection
  • Wavelength and lattice parameters in Angstroms now
  • TwoC geometry removed since no calculation engines are defined for it in _libhkl_
  • SOLEIL_SIXS geometry removed since it is not described in _libhkl_
  • MED2+3 renamed to SOLEIL SIXS MED2+3
  • Conda package is built for linux-64 only due to _libhkl_ requirement

New Features and/or Enhancements

  • Conda package available on conda-forge: conda install -c conda-forge hklpy
  • Import any diffractometer from top level hkl (not from hkl.diffract): from hkl import E4CV
  • Support save and restore of UB matrix
  • Can swap the order of the two crystal orientation reflections.
  • Constant: hkl.SI_LATTICE_PARAMETER
  • How-To guides * add extra axes to a diffractometer * rename physical axes of a diffractometer * use additional diffractometer parameters * use the Q calculation engine of E4CV
  • Specify calculation engine when creating a diffractometer.
  • Simplified user interface when working with one diffractometer.
  • Versions of component software packages now available.

Maintenance

  • Clarify 6-circle geometries with drawings & labels
  • Table of all defined diffractometers and their supported engines
  • Show the value used by kappa geometry angle $alpha$ (50 degrees)
  • Show how wavelength and other reflection information are held in _libhkl_

Contributors

  • Andi Barbour, NSLS-II
  • Jennifer Bui, (NSLS-II) Brown Univ.
  • Thomas Caswell, NSLS-II
  • Yongseong Choi, APS
  • Gilberto Fabbris, APS
  • Jong Woo Kim, APS
  • Katherine Perez, (NSLS-II) LSU
  • Fanny Rodolakis, APS
  • Jorg Strempfer, APS
  • Andrew Walter, NSLS-II
  • Stuart Wilkins, NSLS-II

v0.3.16 (2021-04-28)

Full list of changes is on the wiki v0.3.16.

Breaking Changes

  • Diffractometer geometries have moved from hkl.diffract to (the new) hkl.geometries, such as hkl.geometries.E4CV.

New Features and/or Enhancements

  • Diffractometer additions from apstools
    • simple user interface for a diffractometer
    • constraints
  • Create simulators for common geometries.
    • hkl.geometries.SimMixin for simulators.
  • compute_UB() now returns the UB matrix or None (previously returned 1 or 0)

Fixes

  • Ensure that diffractometer energy is read-only (and not modified) by changes in units or energy offset.
  • Diffractometer responds to energy, energy units, and energy offset PV updates now.

Maintenance

  • separate diffractometer geometry instances from base class
  • refer to the hkl C++ library code as libhkl
  • add Python 3.9 to unit test suite
  • now can use Python f-strings
  • re-arrange documentation structure
  • define __all__ in modules

v0.3.15 (2020-12-20)

Full list of changes is on the wiki v0.3.15.

Breaking Changes

  • Diffractometer wavelength must use angstrom units to match the lattice constants. Previously, wavelength was stated to be in nm. Instruments upgrading to this release should verify the units actually in use.

New Features and/or Enhancements

  • Diffractometer energy units can be specified. Unit conversions are handled by the pint [1] package.
  • Examples of E4CV, K4CV, and E6C diffractometer geometries.
  • Comparison of UB matrix calculation with SPEC data.
  • Source code documentation in hkl.diffract.
  • Show how to connect energy from local controls.
[1]pint: https://pint.readthedocs.io/en/stable/

Fixes

  • Limits-checking for hkl values now coordinated with upstream bluesky code.

Maintenance

Deprecations

  • All the previous examples have been archived and will be removed for the 1.0.0 release.

v0.3.14 (2020-09-28)