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CHANGELOG.rst

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Unreleased

v1.1.0

  • New Features:
    • CoherentCrystal can now also be created with a euphonic.brille.BrilleInterpolator object
  • Dependency changes:
    • Euphonic version dependency increased from >= 0.6.0 to >= 1.2.0

v1.0.0

  • Changes:
    • n_threads is now explicitly named in the CoherentCrystal constructor arguments rather than being part of **kwargs
    • psutil has been added as a dependency
  • Improvements:
    • If chunk hasn't been provided to CoherentCrystal, a recommended chunk size will now be calculated and set based on available memory.

v0.5.2

  • Improvements:
    • Improve reliability by testing on oldest and newest supported Euphonic versions

v0.5.1

  • Bug fixes:
    • Use of temperature=0 will now calculate the 0K Debye-Waller and Bose population factors - previously these temperature dependent effects were not calculated at 0K

v0.5.0

  • Improvements:
    • There is a new frequency_scale=1.0 argument to horace_disp which allows the output frequencies to be scaled
  • Breaking changes:
    • The pars=[] argument to horace_disp has been changed to intensity_scale=1.0

v0.4.0

  • Dependency changes:
    • Euphonic version dependency increased from >= 0.5.0 to >= 0.6.0
  • Breaking changes:
    • The default units of StructureFactor.structure_factors in Euphonic have been changed from angstrom**2 per unit cell to mbarn per sample atom, and are now in absolute units including a previously omitted 1/2 factor. So the structure factors produced by CoherentCrystal.horace_disp have increased by a factor of 1e11/(2*N_atoms)
  • Other changes:
    • The eta_scale keyword argument to CoherentCrystal has been deprecated, dipole_parameter should be used instead
    • A ValueError will now be raised if an unrecognised keyword argument is passed to CoherentCrystal

v0.3.0

  • Dependency changes:
    • Euphonic version dependency increased from >=0.4.0 to >=0.5.0
  • Breaking changes:
    • fall_back_on_python argument to horace_disp has been removed as this has been removed in Euphonic

v0.2

  • Breaking changes:

    • Major update to how Horace-Euphonic-Interface works, most code has been rewritten in Python to allow it to be called directly from the Python version of Horace. It has also been split into two separate repositories so that the Python version of Horace only needs to include what it needs, and to allow easier updating and management of either Python or Matlab parts of the code. The two repositories are:

      • This repository (euphonic_sqw_models), which contains the Python part of the code
      • Horace-Euphonic-Interface, which has retained its name, but now only includes minimal Matlab wrappers around the Python code in this repository.
    • There has also been a major refactor, the main changes are:
      • euphonic_sf has been removed
      • euphonic_on has been removed
      • Force constants are now a separate object (ForceConstants) rather than passing these arguments to euphonic_sf
      • The model parameters are set in a CoherentCrystal model object, rather than passing these parameters to euphonic_sf
      • The function handle to be passed to disp2sqw_eval is CoherentCrystal.horace_disp rather than euphonic_sf
      • The dw_grid argument has been renamed to debye_waller_grid

  • Other changes:

    • A verbose argument has been added to horace_disp which can be set to Flase to prevent printing of q-point progress

v0.1.0

  • First release