1.0 vs 1.1

[mesonepigreco]

A lot of bugs have been solved, and finally, we release the stable version of the python-sscha code.

However, there are important new features in this new release, essentially the line minimization.
Now the code is able to auto adjust the step during the minimization and avoids a lot of troubles that come if the user specifies a bad starting step (such as the code that stops after 1 iteration or the code that does not stop after 100000 iterations).

Also, a lot of new fresh functions are implemented, and a significant speedup of the minimization.
(The code avoids performing a lot of repeated diagonalization of the dynamical matrix. This is significative in systems with big unit cells)

It is also possible to save the ensemble in the raw format to interface with DeepMD-kit code (you can use your SSCHA ensemble to train a neural network potential!)

There is also an important fix and improvement in the variable cell relaxation, which now works much better and converges faster.
Furthermore, we extended the functionality of cluster calculation, which is more stable. Still, a major update on the cluster interface will come in the near future.

Remember to upload also CellConstructor to version 1.1, as the two codes must always work in paired versions.

What's Changed

• Implement v4 by @mesonepigreco in Implement v4 #9
• Dynamical supercell by @mesonepigreco in Dynamical supercell #10
• Update the automatic test on the master inside EasyFixModes branch by @mesonepigreco in Update the automatic test on the master inside EasyFixModes branch #26
• Spectral tutorial by @rafbianco in Spectral tutorial #30
• Compare the advances on the MPI with respect to the master by @mesonepigreco in Compare the advances on the MPI with respect to the master #12
• Put EasyFixModes update by @mesonepigreco in Put EasyFixModes update #32
• Easy fix modes by @mesonepigreco in Easy fix modes #29
• Fix the import error and updated the version to match the pip release by @mesonepigreco in Fix the import error and updated the version to match the pip release #36
• Line minimization by @mesonepigreco in Line minimization #47
• Fast wpols by @mesonepigreco in Fast wpols #54
• New cluster interface by @mesonepigreco in New cluster interface #61
• Added a new way to compute the energy and forces using calculators wi… by @mesonepigreco in Added a new way to compute the energy and forces using calculators wi… #62

New Contributors

• @rafbianco made their first contribution in Spectral tutorial #30

Full Changelog: https://github.com/SSCHAcode/python-sscha/commits/v1.1

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This discussion was created from the release 1.0 vs 1.1.