Cellconstructor

Latest version: v1.4.1

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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](https://github.com/SSCHAcode/CellConstructor/pull/70)
- **Spectral Function Multiprocessing**: Improved multiprocessing in spectral function. Twice contributed by diegomartinez2. [PR 45](https://github.com/SSCHAcode/CellConstructor/pull/45) and [PR #80](https://github.com/SSCHAcode/CellConstructor/pull/80)
- **`Settings` Compatibility Bug Fix**: Resolved a compatibility issue with Python 3.11 in `Settings`. Contributed by bastonero. [PR 73](https://github.com/SSCHAcode/CellConstructor/pull/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](https://github.com/SSCHAcode/CellConstructor/pull/74)

New Contributors
- bastonero made their first contribution in [PR 73](https://github.com/SSCHAcode/CellConstructor/pull/73).

**[Full Changelog](https://github.com/SSCHAcode/CellConstructor/compare/v1.3...v1.4)**

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.

1.1

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

New Contributors
* mesonepigreco made their first contribution in https://github.com/SSCHAcode/CellConstructor/pull/6
* rafbianco made their first contribution in https://github.com/SSCHAcode/CellConstructor/pull/8
* iamc made their first contribution in https://github.com/SSCHAcode/CellConstructor/pull/17

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

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