- Fix issue with interpolation package #657 by [@lizhenzhupearl])(https://github.com/lizhenzhupearl).
eff-masscan now be run on vaspruns without orbital projections.
Remove unused desymmetrisation routines.
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.
- Fixed extraction of polar phonon frequency for VASP 6.
- Fixed extraction of deformation potentials when a deformation calculation has more bands than the undeformed calculation.
- Fixed interpolation of scattering rates at low doping concentrations.
- Fixed issues in the interpolation of IMP scattering rates.
- Lineshape plotter now works again.
- Fixed calculation of k-point meshes from k-point differences in
amset deform read.
- 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
- Better warnings in plotting module.
- Support for
- Fixed desymmetrization of spin–orbit coupling (spinor) wave functions.
eigfor transport tensors.
- 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.
- Default of
zero_weighted_kpointsoption has been changed from
donor_chargeoptions have been merged into a single option,
amset waveto allow selecting specific band ranges.
- 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.
--statsoption added to band plotter that prints the effective masses and band structure information.
- Fixed extracting wavefunction coefficients in systems with zero weighted k-points.
--gnuplotoption added to transport plotter to allow writing the plot data to simple text files.
- Amset can now be run from a band_structure_data.json file. This should contain the keys "band_structure" and "nelect".
- Improved support for spin-polarized calculations.
- Fixed projection overlaps.
--p-typeoptions added to transport, mobility, and convergence plotters.
- Power factor added to transport and convergence plotters.
- Fix for mean free path scattering (@kbspooner).
- Fix for piezoelectric scattering.
- Fix for
cache_wavefunction = Falsewith non-SOC wavefunctions.
- Specify numba version for interoperability with interpolation package.
- 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
amset plot rates <filename> --dfde.
- Reduce memory requirements when
cache_wavefunction = False.
- Don't write output files if
file_format = None.
- Re-enabled CRTA and MFP scattering.
- Don't use multiprocessing with basic scatterers.
- Fix direction dependent effective masses.
- 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.
- Multiprocessing now used in the calculation of scattering rates. Number of processes
controlled using the
- More robust extraction of deformation potentials.
- Only use ascii characters in output log files.
- Enable amset to handle systems containing a single k-point in a certain direction (useful for 2D materials).
- Fixed a bug in extracting deformation potentials introduced in version 0.3.1.
free_carrier_screeningoption to allow free carriers to screen polar optical and piezoelectric scattering rates (see docs for me details).
- Fixed a bug in extracting deformation potentials introduced in version 0.3.0.
cache_wavefunctionoption to control memory demand (see docs for more details).
- Revtex plot style support. Enabled by adding
--style revtexto 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_kpointsoption to control processing of zero-weighted k-points (see the docs for more details).
- 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.
Fix PyPi installation.
Fix GitHub releases.
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.h5files are much smaller.
- New tool to extract wave function coefficients that removes the
pawpyseedrequirement 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.
Bug fix for latest quadpy version.
Fix pypi description.
Add release and packaging support.
Initial release containing:
amsetcommand line tool
- Ionized impurity, acoustic deformation potential, piezeoelectric, and polar optical phonon scattering.
- Quantum mechanical wave function overlaps.
- Modified tetrahedron integration.