# Change log¶

## v0.4.22¶

Fix deformation potentials with spin-polarised materials.

## v0.4.21¶

Fix compatbility with spglib.

## v0.4.20¶

Fix intermittent casting bug.

## v0.4.19¶

Fix numpy deprecations.

## v0.4.18¶

- Fix issue with interpolation package #657 by [@lizhenzhupearl])(https://github.com/lizhenzhupearl).
`eff-mass`

can now be run on vaspruns without orbital projections.

## v0.4.17¶

Remove unused desymmetrisation routines.

## v0.4.16¶

AMSET dependencies are now not pinned to specific versions. This should make installing and upgrading a bit easier. Additionally, the quadpy package has been removed as a dependency.

## v0.4.15¶

Bug fixes:

- Fixed extraction of polar phonon frequency for VASP 6.

## v0.4.14¶

Bug fixes:

- Fixed extraction of deformation potentials when a deformation calculation has more bands than the undeformed calculation.

## v0.4.13¶

Bug fixes:

- Fixed interpolation of scattering rates at low doping concentrations.

## v0.4.12¶

Bug fixes:

- Fixed issues in the interpolation of IMP scattering rates.
- Lineshape plotter now works again.

## v0.4.11¶

Bug fixes:

- Fixed calculation of k-point meshes from k-point differences in
`amset deform read`

.

## 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

## 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.

## v0.4.1¶

Enhancements:

- Faster wave function overlap calculation using numba jit.
- Better management of memory and error reporting in subprocesses
- Automatically handle memory errors when caching wave function coefficients.

## v0.4.0¶

New features:

- Multiprocessing now used in the calculation of scattering rates. Number of processes
controlled using the
`nworkers`

option.

Bug fixes:

- More robust extraction of deformation potentials.
- Only use ascii characters in output log files.

## v0.3.3¶

New features:

- Enable amset to handle systems containing a single k-point in a certain direction (useful for 2D materials).

## v0.3.2¶

Bug fixes:

- Fixed a bug in extracting deformation potentials introduced in version 0.3.1.

## v0.3.1¶

New features:

`free_carrier_screening`

option to allow free carriers to screen polar optical and piezoelectric scattering rates (see docs for me details).

Bug fixes:

- Fixed a bug in extracting deformation potentials introduced in version 0.3.0.

## v0.3.0¶

New features:

`cache_wavefunction`

option to control memory demand (see docs for more details).- Revtex plot style support. Enabled by adding
`--style revtex`

to the end of plotting commands. - Support for spin–orbit coupling.
- Support for non-Gamma centered k-point meshes.
- Ability to extract deformation potential for specific bands.
`zero_weighted_kpoints`

option to control processing of zero-weighted k-points (see the docs for more details).

Enhancements:

- Revamped lineshape plotter.
- Massive (~100x) speedup for calculating polar optical phonon frequency.
- Better handling of Fermi levels from VASP band structures.
- Speed up effective mass calculation, and cases where only basic scatterers are used.

## 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`

requirement 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.