horace-euphonic-interface - v1.2.0

Updates light_python_wrapper to fix a bug in the Python interface in Matlab R2023a.

- Python
Published by mducle about 1 year ago

horace-euphonic-interface - v1.1.0

• New Features:

  • You can now perform linear interpolation of phonon frequencies and eigenvectors with the Brille <https://brille.github.io/stable/index.html>_ library using the new euphonic.brille.BrilleInterpolator object. This should provide performance improvements for large unit cells which require the dipole correction.

• Dependency changes:

  • Euphonic version dependency increased from >=0.6.0 to >=1.2.0

- Python
Published by rebeccafair about 3 years ago

horace-euphonic-interface - v1.0.0

• Changes:

  • psutil has been added as a Python dependency for automatic chunking

• Improvements:

  • n_threads will now automatically be converted to an integer (using e.g. int32(4) is no longer needed)
  • Warn rather than error if the incorrect Python version or Python module versions are used
  • If chunk isn't provided to euphonic.CoherentCrystal, a recommended chunk size will be set depending on the available memory
  • install_python_modules.m will now install the latest version of dependencies instead of the oldest

• Bug fixes:

  • In some distributions of MATLAB the automatic conversion from Numpy ndarray using MATLAB's double does not work. If it fails, convert to a regular py.array first, this should be more reliable.
  • In some MATLAB versions py.sys.executable actually points to the MATLAB executable so the install_python_modules script wouldn't work. This has been fixed.

- Python
Published by rebeccafair over 3 years ago

horace-euphonic-interface - v0.3.3

• Improvements

  • A CITATION.cff file has been created and is now bundled with the .mltbx distribution
  • The LICENSE file is now bundled with the .mltbx distribution
  • Only warn once about slow Numpy array conversion with old Matlab versions

• Bug fixes:

  • Fix bug which made the required version checks fail with Euphonic 1.0.0
  • Fix bug with Numpy array conversion with Matlab 2018

- Python
Published by rebeccafair over 3 years ago

horace-euphonic-interface - v0.3.2

• 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

• Improvements:

  • There are now help and doc commands which override the built-in Matlab commands to display richer help information (from the Python on-line documentation) for Euphonic commands. To use them, you must first import them with :code:import euphonic.help or :code:import euphonic.doc to override the built-in commands. Then use it as normal, e.g. :code:help euphonic.ForceConstants. If this is used without the import, the original Matlab help is displayed which has been modified to suggest that the import is used.

- Python
Published by rebeccafair about 4 years ago

horace-euphonic-interface - v0.3.1

• Improvements:

  • There is a new frequency_scale argument to horace_disp which allows the output frequencies to be scaled

- Python
Published by rebeccafair over 4 years ago

horace-euphonic-interface - v0.3.0

• 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 Python ValueError will now be raised if an unrecognised keyword argument is passed to CoherentCrystal

- Python
Published by rebeccafair over 4 years ago

horace-euphonic-interface - v0.2.2

This release has no code changes, this just updates the IDAaaS installation documentation

- Python
Published by rebeccafair over 4 years ago

horace-euphonic-interface - v0.2.1

This release has no code changes, this update is only to fix the .mltbx upload to the MATLAB File Exchange

- Python
Published by rebeccafair almost 5 years ago

horace-euphonic-interface - v0.2.0

There has been a major refactor, which means changes to how Horace-Euphonic-Interface is installed. There are also major changes to how Euphonic is used, the API has been updated to make it more object-oriented.

• Dependency changes:

  • Euphonic version dependency increased to >=0.5.0

• Installation changes:

  • Horace-euphonic-interface is now distributed as a Matlab toolbox (.mltbx) which is available in the Matlab File Exchange <https://www.mathworks.com/matlabcentral/fileexchange/>_ as an Add-On

• Usage changes:

  • 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
  • fall_back_on_python argument has been removed as this has been removed in Euphonic

For more detailed help see the documentation <https://horace-euphonic-interface.readthedocs.io/en/latest/>_

- Python
Published by rebeccafair almost 5 years ago

horace-euphonic-interface - v0.1.0

• First release

- Python
Published by rebeccafair about 5 years ago