1.4.1

This is a minor release update for 1.4.

It includes some small bug fixes and a new test suite for thermal conductivity.

What's Changed

• Update Spectral.py by @diegomartinez2 in #84
• Added test for the lattice thermal conductivity by @DjordjeDangic in #88

Full Changelog: v1.4...v1.4.1

v1.4

Release Notes for Version 1.4

The new version of cellconstructor introduces compatibility with python 3.11 and a series of bugfixes.
Most importantly:

• The spectral function multiprocessing now works and automatically reorders the results, allowing for efficiently compute the spectral function in parallel on multiple cores
• Phono3py and SSCHA conversion in the Methods section have improved documentation and bugfixes

This version is required to work with python-sscha >= 1.4, which allows for a 100x boost in performances.

What's Changed

• Fixed Functions for Translation: Enhanced translation functions between Phono3py and SSCHA. Contributed by @DjordjeDangic. PR #70
• Spectral Function Multiprocessing: Improved multiprocessing in spectral function. Twice contributed by @diegomartinez2. PR #45 and PR #80
• Settings Compatibility Bug Fix: Resolved a compatibility issue with Python 3.11 in Settings. Contributed by @bastonero. PR #73
• Bug Fix in Group Velocities: Addressed a small bug in group velocities calculations which prevented the calculation of thermal transport correctly. Contributed by @DjordjeDangic. PR #74

New Contributors

• @bastonero made their first contribution in PR #73.

Full Changelog

1.3

As the SSCHA school just passed, we released the latest development on CellConstructor in the 1.3 version, already distributed on PyPi for some weeks.
The major improvement is the module to compute the ThermalConductivity by @DjordjeDangic, tutorial and documentation is available on the SSCHA school tutorial:

http://sscha.eu/Schools/2023/sscha-school-2023.pdf

Other major improvements are:

• The method to compute phonons using finite differences exploits symmetries to reduce the number of calculations (similarly to phonopy)
• Speedup of 2 orders of magnitudes of some functions that find replicas of atoms in the supercells.

Tons of various bug fixes and improvements.

1.2

A new release of Cellconstructor.
This includes several bugfix and speedup of the code.
A major feature is the new SOBOL algorithm to extract random configurations and an improved parallelization of the Fourier transform.

1.0 vs 1.1

Finally, the code is free from a lot of bugs that affected the pre-release. We can release the 1.0 version...

... but a lot of new functions have been implemented since the 1.0 alpha version, therefore this is the 1.1 version!

What's Changed

• Add read ph output espresso by @mesonepigreco in #6
• Prima prova di pull request by @rafbianco in #8
• update by @mesonepigreco in #9
• Add intel/mkl and GNU/openblas setup.py scripts by @iamc in #17
• Now the Symmetries With SPGLIB should be able to adjust the Q star by @mesonepigreco in #21
• dynbubble routines and some improvements by @rafbianco in #22
• Effective charges interpolation by @mesonepigreco in #23
• Small improvementsof the existing routines by @rafbianco in #27
• Added the possibility to compute the Harmonic Free Energy (when gamma is not the first) by @mesonepigreco in #28
• Fix diagonalize supercell by @mesonepigreco in #30
• Fix symmetries supercell by @mesonepigreco in #31
• Bug fixed in diagonal bubble calculation by @rafbianco in #32
• Fast upsilon by @mesonepigreco in #37

New Contributors

• @mesonepigreco made their first contribution in #6
• @rafbianco made their first contribution in #8
• @iamc made their first contribution in #17

Full Changelog: https://github.com/SSCHAcode/CellConstructor/commits/v1.1