Added new features:
- Revamped lineshape plotter.
cache_wavefunctionoption to control memory demand (see docs for more details).
- Added revtex plot style support. Enabled by adding
--style revtexto the end of plotting commands.
- Massive (~100x) speedup for calculating polar optical phonon frequency.
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
pawpyseedand 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.