nomad-coe / nomad-simulations

A NOMAD plugin containing base sections for simulations.
https://nomad-coe.github.io/nomad-simulations/
Apache License 2.0
5 stars 1 forks source link

KSpace definition #71

Closed JosePizarro3 closed 5 months ago

JosePizarro3 commented 5 months ago

@ndaelman-hu I would need a quick review on this to be able to keep working on #52

coveralls commented 5 months ago

Pull Request Test Coverage Report for Build 9252888406

Details


Changes Missing Coverage Covered Lines Changed/Added Lines %
tests/conftest.py 24 25 96.0%
<!-- Total: 113 114 99.12% -->
Totals Coverage Status
Change from base Build 9191394544: 0.3%
Covered Lines: 717
Relevant Lines: 728

💛 - Coveralls
JosePizarro3 commented 5 months ago

Hey @ndaelman-hu there seems to be something off with the resolve_points_and_offset method in KMesh. I think for 'Gamma-centered', the points returned are some weird list. Can you check it? I will push some testing for KMesh and this specific method so you see what is happening.

JosePizarro3 commented 5 months ago

Ok, @ndaelman-hu this is ready for another review. I added a functionality to extract KMesh.high_symmetry_points from the legacy normalizers

JosePizarro3 commented 5 months ago

Ok, this is ready. I decided to group the _check_reciprocal_lattice_vectors and resolve_high_symmetry_points methods into a functionality class, as these are being used for both KMesh and KLinePath. I think this is nice, let me know what you think.

I'd like to merge this today.