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Change log

[Unreleased]

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.