v1.1.1

v1.1.1

This minor release adds the new AiiDA contributor license agreement (CLA), and its GitHub bot,
along with some dependency contraints for phonopy. The latest versions of phonopy (>v2.26)
break the tests. While figuring out why, we patch this until a solution is found.

🐛 Bug fixes

• Deps: constrain phonopy and spglib versions [3a3e3d1]

📚 Documentation

• Fix some docstrings and reports [3ee9e7c]
• Update main paper reference[504c1b7]

🔧 Maintenance

• CLA: update and remove old cla-bot [32bd829]
• @bastonero has signed the CLA in #78[e83739f]
• Add the AiiDA CLA [df2cade]
• Add CLA bot [3ba3e9e]

⬆️ Update dependencies

• Deps: constrain phonopy and spglib versions [3a3e3d1]

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Full Changelog: v1.1.0...v1.1.1

v1.1.0

Summary

This minor release includes new post-processing utilities, a small breaking change in [42503f3] with regards to reference system for non-analytical and polarization directions. Some examples providing
a unique python script to run the IRamanSpectraWorkChain are also added to help new users to get started. The license terms are also updated.
A CHANEGELOG file is finally added to keep track in a pretty format of the changes among releases of the code.

The new post-processing utilities can be used directly through a VibrationalData node, in a similar fashion to the other methods.
For instance, to compute the complex dielectric matrix and the normal reflectivity in the infrared regime:

node = load_node(PK) # PK to a VibrationalData node

complex_dielectric = node.run_complex_dielectric_function() # (3,3,num_steps) shape complex array; num_steps are the number of frequency points where the function is evaluated
reflectivity = node.run_normal_reflectivity_spectrum([0,0,1]) # (frequency points, reflectance value), [0,0,1] is the orthogonal direction index probed via q.eps.q

Now, the polarization and non-analytical directions in all methods in aiida-vibroscopy should be given in Cartesian coordinates:

node = load_node(PK) # PK to a VibrationalData node

scattering_geometry = dict(pol_incoming=[1,0,0], pol_outgoing=[1,0,0], nac_direction=[0,0,1]) # corresponding to ZXXZ scattering setup
intensities, frequencies, mode_symmetry_labels = node.run_single_crystal_raman_intensities(**scattering_geometry)

‼️ Breaking changes

• Post-processing: polarization and nac directions in Cartesian coordinates [42503f3]

👌 Improvements

• Post-processing: computation of complex dielectric function and normal reflectivity in the infrared [42503f3]
• Examples: new folder with working examples for different use cases to get new users started [7deb31b]
• CI: add codecov step [f36e8a1]

🐛 Bug Fixes

• Docs: fix typos [85b1830], [e924b3d]
• Post-processing: fix coordinates and units [42503f3]

📚 Documentation

• Set correct hyperlink for AiiDA paper [c92994d]

🔧 Maintenance

• Adapt tests also for other changes [be3a6b7]
• Add loads of tests [42503f3]
• README: add more information and badges [c92994d]
• Docs: Remove aiida.manage.configuration.load_documentation_profile [f914cbb]
• DevOps: update docs dependencies [a0d124e]
• Bump SSSP version to 1.3 in tests [94c72e5]

⬆️ Update dependencies

• DevOps: update docs dependencies [a0d124e]

List of commits

• Fix pyproject.toml with proper license classifier by @bastonero in #44
• Docs: fix coordinates in how-tos by @bastonero in #47
• Docs: fix typos in tutorials by @bastonero in #48
• Docs: fix second order derivative formula by @bastonero in #49
• DevOps: fix tests for dependencies updates by @bastonero in #53
• fixing an hyperlink in the docs by @mikibonacci in #50
• Examples: add some useful script for IRaman by @bastonero in #55
• Add README file to the examples for workflows by @bastonero in #56
• CI: add codecov step by @bastonero in #57
• README: add more information on the code status by @bastonero in #58
• New utilities, non-analytical direction in Cartesian cooridnates, and loads of tests by @bastonero in #51
• 🚀 Release v1.1.0 by @bastonero in #59

New Contributors

• @mikibonacci made his first contribution in #50

Full Changelog: v1.0.2...v1.1.0

v1.0.2

What's Changed

This minor release comes with some fixes and improvements of the documentation. In particular, this changes are relevant:

• Fix integer sigma in multi-broadening functions (#35).
• Fixes: BECs, Hubbard in SC, and cell (#39).

The last fixes are important, as the BECs were transposed, hence the polarization and displacement indices were swapped. This was due an incorrect transpose made in the numerical derivatives. Overall, this produces minor modifications to final results, but it is extremely important close to the gamma point when non-analicity is applied.
Moreover, a small typo/bug was present in the supercell when using the new HubbardStructureData. The workflow is now solid, and it proved to give the same results on r-BaTiO3 against results obtained by hand.
Lastly, the use of the unitcell instead of the primitive cell in single-crystal and q/nac-direction is now used. This gives the expected results, verified against Quantum ESPRESSO results.

Full Changelog: v1.0.1...v1.0.2

v1.0.1

The first official release of the code is provided with stable workflows, post-processing and visualization tools.
This release comes with many features. In particular, user will be able to:

1. Compute infrared and Raman spectra ab-initio with the use of any functional
2. Compute phonons in the harmonic approximation accounting for the LO-TO splitting with the use of any functional
3. Post-process the data to obtain single-crystal and powder IR/Raman spectra and phonons related properties (see also aiida-phonopy).

The complete documentation is available as well, provided with tutorials, how-tos and more.

The code is free-to-use for academic purposes, while in other cases (e.g. commercial use) please read the LICENSE.txt and/or contact us ([email protected], [email protected]).