Releases: hackingmaterials/amset
Releases · hackingmaterials/amset
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
thoughtamset 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 thenworkers
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.