v0.4.10

Bug fixes:

• Fix printing of VBM and CBM band indices in amset deform read.
• Better handling of symprec option in amset deform read.
• Make amset compatible with pymatgen v2022

Release AMSET to Zenodo

Initial Zenodo release.

v0.4.9

Enhancements:

• Better warnings in plotting module.
• Support for band_structure_data.json with amset eff-mass.

Bug fixes:

• Fixed desymmetrization of spin–orbit coupling (spinor) wave functions.
• Use eigh rather than eig for transport tensors.

v0.4.8

Bug fixes:

• Fixed a number of issues in extracting deformation potentials. amset now attempts
  to handle cases where the reciprocal and k-space lattices belong to difference
  classes.

v0.4.7

Changes:

• Default of zero_weighted_kpoints option has been changed from keep to prefer.
• acceptor_charge and donor_charge options have been merged into a single option,
  defect_charge.

Enhancements:

• Added --bands option to amset wave to allow selecting specific band ranges.

Bug fixes:

• Fixed the calculation of ionized impurity concentration in bipolar materials and for
  charge states != 1.
• Fixed the calculation of spin-orbit wave function overlaps.
• Fixed warning messages in extraction of wave function coefficients.
• Clarified phonon_frequency output.

v0.4.6

Enhancements:

• --stats option added to band plotter that prints the effective masses and band
  structure information.

Bug fixes:

• Fixed extracting wavefunction coefficients in systems with zero weighted k-points.

v0.4.5

Enhancements:

• --gnuplot option added to transport plotter to allow writing the plot data to simple
  text files.

v0.4.4

Enhancements:

• Amset can now be run from a band_structure_data.json file. This should contain the
  keys "band_structure" and "nelect".

Bug fixes:

• Improved support for spin-polarized calculations.
• Fixed projection overlaps.

v0.4.3

Enhancements:

• --n-type and --p-type options added to transport, mobility, and convergence plotters.
• Power factor added to transport and convergence plotters.

Bug fixes:

• Fix for mean free path scattering (@kbspooner).
• Fix for piezoelectric scattering.
• Fix for cache_wavefunction = False with non-SOC wavefunctions.
• Specify numba version for interoperability with interpolation package.

v0.4.2

New features:

• Added tool to plot transport properties (amset plot transport).
• Added tool to plot mobility in more detail (amset plot mobility).
• Added tool to plot convergence (amset plot convergence).
• Added option to highlight scattering rates by the derivative of the Fermi–Dirac
  thought amset plot rates <filename> --dfde.

Enhancements:

• Reduce memory requirements when cache_wavefunction = False.
• Don't write output files if file_format = None.

Bug fixes:

• Re-enabled CRTA and MFP scattering.
• Don't use multiprocessing with basic scatterers.
• Fix direction dependent effective masses.