Amset

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



v0.4.9z
Initial Zenodo release.

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.

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.

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.

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.

Enhancements:

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