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.
- Deps: constrain phonopy and spglib versions [3a3e3d1]
- 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]
- Deps: constrain phonopy and spglib versions [3a3e3d1]
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.qNow, 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)- Post-processing: polarization and nac directions in Cartesian coordinates [42503f3]
- 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]
- Set correct hyperlink for AiiDA paper [c92994d]
- 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]
- DevOps: update docs dependencies [a0d124e]