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Releases: hackingmaterials/amset

v0.4.3

09 Dec 17:42
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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

21 Nov 02:49
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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

17 Nov 03:49
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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

16 Nov 19:08
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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

12 Nov 18:28
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New features:

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

v0.3.2

12 Nov 17:50
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Bug fixes:

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

v0.3.1

12 Nov 00:57
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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

05 Nov 05:42
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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

07 Oct 20:19
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Fix PyPi installation.

v0.2.1

07 Oct 05:55
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Fix GitHub releases.