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v1.1.0

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

📚 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