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