amset - v0.5.1

• Correction to phonon eigenvector reshaping in phonon_frequency.py by @Shiva-sslg in PR #938
• Bugfix in variable name by @Grimenes in PR #960

- Python
Published by github-actions[bot] 8 months ago

amset - v0.5.0

This version introduces a major bugfix in the calculation of wavefunction overlaps. This can alter transport properties for systems where the band edge is located at a reciprocal zone-boundary and the dominant scattering type is from polar optical phonons. Thanks to Øven Grimenes for idenitfying this bug and contributing a fix (PR #938, @Grimenes).

A new feature has been provided to include non analytical corrections (NAC) in the calculation of the polar optical phonon frequency. More information is provided in the online documentation. Thanks to Sara Shivalingam Goud for providing this feature (PR #931, @Shiva-sslg).

- Python
Published by github-actions[bot] 11 months ago

amset - v0.4.22

Fix deformation potentials with spin-polarised materials.

- Python
Published by github-actions[bot] over 1 year ago

amset - v0.4.21

Fix compatbility with spglib.

- Python
Published by github-actions[bot] over 1 year ago

amset - v0.4.20

Fix intermittent casting bug.

- Python
Published by github-actions[bot] over 2 years ago

amset - v0.4.19

Fix numpy deprecations.

- Python
Published by github-actions[bot] over 2 years ago

amset - v0.4.18

• Fix issue with interpolation package #657 by @lizhenzhupearl.
• eff-mass can now be run on vaspruns without orbital projections.

- Python
Published by github-actions[bot] over 3 years ago

amset - v0.4.17

Remove unused desymmetrisation routines.

- Python
Published by github-actions[bot] over 3 years ago

amset - 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.

- Python
Published by github-actions[bot] over 3 years ago

amset - v0.4.15

Bug fixes:

• Fixed extraction of polar phonon frequency for VASP 6.

- Python
Published by github-actions[bot] over 4 years ago

amset - v0.4.14

Bug fixes:

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

- Python
Published by github-actions[bot] over 4 years ago

amset - v0.4.13

Bug fixes:

• Fixed interpolation of scattering rates at low doping concentrations.

- Python
Published by github-actions[bot] over 4 years ago

amset - v0.4.12

Bug fixes:

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

- Python
Published by github-actions[bot] over 4 years ago

amset - v0.4.11

Bug fixes:

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

- Python
Published by github-actions[bot] almost 5 years ago

amset - 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

- Python
Published by github-actions[bot] almost 5 years ago

amset - Release AMSET to Zenodo

Initial Zenodo release.

- Python
Published by utf almost 5 years ago

amset - 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.

- Python
Published by github-actions[bot] about 5 years ago

amset - 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.

- Python
Published by github-actions[bot] about 5 years ago

amset - 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.

- Python
Published by github-actions[bot] about 5 years ago

amset - 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.

- Python
Published by github-actions[bot] about 5 years ago

amset - v0.4.5

Enhancements:

• --gnuplot option added to transport plotter to allow writing the plot data to simple text files.

- Python
Published by github-actions[bot] about 5 years ago

amset - v0.4.4

Enhancements:

• Amset can now be run from a bandstructuredata.json file. This should contain the keys "band_structure" and "nelect".

Bug fixes:

• Improved support for spin-polarized calculations.
• Fixed projection overlaps.

- Python
Published by github-actions[bot] about 5 years ago

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.

- Python
Published by github-actions[bot] about 5 years ago

amset - 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.

- Python
Published by github-actions[bot] over 5 years ago

amset - 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.

- Python
Published by github-actions[bot] over 5 years ago

amset - 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.

- Python
Published by github-actions[bot] over 5 years ago

amset - v0.3.3

New features:

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

- Python
Published by github-actions[bot] over 5 years ago

amset - v0.3.2

Bug fixes:

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

- Python
Published by github-actions[bot] over 5 years ago

amset - 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.

- Python
Published by github-actions[bot] over 5 years ago

amset - 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.

- Python
Published by github-actions[bot] over 5 years ago

amset - v0.2.2

Fix PyPi installation.

- Python
Published by github-actions[bot] over 5 years ago

amset - v0.2.1

Fix GitHub releases.

- Python
Published by github-actions[bot] over 5 years ago

amset - 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 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.

- Python
Published by github-actions[bot] over 5 years ago

amset - v0.1.3

Bug fix for latest quadpy version.

- Python
Published by github-actions[bot] over 5 years ago

amset - v0.1.2

Fix pypi description.

- Python
Published by github-actions[bot] over 5 years ago

amset - v0.1.1

Add release and packaging support.

- Python
Published by github-actions[bot] over 5 years ago

amset - 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.

- Python
Published by utf over 5 years ago