1.5

Release Notes – Version 1.5

Highlights

• ** Wigner TDSCHA **

  • Reduces the number of iterations to converge by a factor 2, and enable the calculation of 2ph IR and Raman

• Meson build system

  • Migration to the Meson build system.
  • Dropped the deprecated installation via numpy.distutils.
  • Full compatibility with Python 3.13 and spglib ≥ 2.2.

New Features

• Acoustic Sum Rule for 1D systems
  • Implemented enforcement of the acoustic sum rule for 1D materials.

What's Changed

• Adding the wigner formalism by @mesonepigreco in #6
• Meson build to be compatible with newer python version by @mesonepigreco in #11

Full Changelog: v1.4...v1.5

Version 1.4

#Update TDSCHA to version 1.4

This new version include some bugfixes, especially in the StaticHessian calculation which has was broken in the previous release.
This version allows a seamless integration with julia, no more need to call python-jl, and automatic installation of julia libraries without the user having to care about anything.
Also, the fast julia mode is the default one, if available and not otherwise specified by the user.

We also changed the versioning, jumping from 1.0 to 1.4, to respect the same minor versioning of cellconstructor and python-sscha.

What's Changed

• Lanc efficient symmetries by @mesonepigreco in #1
• Julia exec by @mesonepigreco in #3

Full Changelog: https://github.com/SSCHAcode/tdscha/commits/v1.4