1.5

Release Notes – Version 1.5

Highlights

• 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

• LO–TO splitting in interpolation

  • Added support for LO–TO splitting in the Interpolate method.
  • Enables computation of harmonic free energies for polar materials on dense q-grids.

• Acoustic Sum Rule for 1D systems

  • Implemented enforcement of the acoustic sum rule for 1D materials.

What's Changed

• AiiDAEnsemble: add missing self.init() by @bastonero in #335
• Local cluster (2FA bypass) by @mesonepigreco in #337
• Allow disutils to detect implementation of linear algebra by @bastonero in #387
• Meson compiler test by @diegomartinez2 in #399
• Fixed the issue #193. by @mesonepigreco in #195
• Update pyproject.toml by @mgovoni-devel in #400
• ASR in 1D materials by @mesonepigreco in #174
• Fixed the spglib compatibility with version >2.2 by @mesonepigreco in #401
• Removed the spglib fix in the requirements by @mesonepigreco in #402
• Fix the python dependency by @mesonepigreco in #403

New Contributors

• @mgovoni-devel made their first contribution in #400

Full Changelog: v1.4.1...v1.5