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Change log

[Unreleased]

Added new features:

  • Revamped lineshape plotter.
  • Added cache_wavefunction option to control memory demand (see docs for more details).
  • Added revtex plot style support. Enabled by adding --style revtex to the end of plotting commands.
  • Massive (~100x) speedup for calculating polar optical phonon frequency.

v0.2.2

Fix PyPi installation.

v0.2.1

Fix GitHub releases.

v0.2.0

Major update with many new features:

  • Elastic, dielectric, and piezoelectric tensors are now supported.
  • Wave function coefficients are now desymmetrised on the fly, meaning wavefunction.h5 files are much smaller.
  • New tool to extract wave function coefficients that removes the pawpyseed and is much faster. This is a python only implementation and doesn't require compiling any additional codes.
  • Mesh properties (scattering rates etc, energies, velocities) stored in a separate mesh.h5 file which is much smaller and faster to read.
  • Revamped unit tests.

Lots of bug fixes, including fixing compatibility with quadpy.

v0.1.3

Bug fix for latest quadpy version.

v0.1.2

Fix pypi description.

v0.1.1

Add release and packaging support.

v0.1.0

Initial release containing:

  • amset command line tool
  • Ionized impurity, acoustic deformation potential, piezeoelectric, and polar optical phonon scattering.
  • Quantum mechanical wave function overlaps.
  • Modified tetrahedron integration.

v0.0.0

Project created.