KSpace definition #71
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Hey @ndaelman-hu there seems to be something off with the |
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Ok, @ndaelman-hu this is ready for another review. I added a functionality to extract |
Added KLinePath and KMesh variables with refs to the NumericalSettings sections
Added testing for KLinePath
Added functionality resolve_high_symmetry_points Fix mypy
Added testing for check_high_symmetry_path
JosePizarro3
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Ok, this is ready. I decided to group the I'd like to merge this today. |
…ead of copy the information
| class KMesh(Variables): | ||
| """ | ||
| K-point mesh over which the physical property is calculated. This is used to define `ElectronicEigenvalues(PhysicalProperty)` and | ||
| other k-space properties. The `points` are obtained from a refernece to the `NumericalSettings` section, `KMesh(NumericalSettings)`. |
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The
pointsare obtained from a refernece to theNumericalSettingssection
Typo in reference
| k_mesh_settings_ref = Quantity( | ||
| type=KMeshSettings, | ||
| description=""" | ||
| Reference to the `KMesh(NumericalSettings)` section in the `ModelMethod` section. This reference is useful | ||
| to extract `points` and, then, obtain the shape of `value` of the `PhysicalProperty`. | ||
| """, | ||
| ) |
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The description is a bit weirdly phrased towards the end.
| points = Quantity( | ||
| type=KMeshSettings.points, | ||
| description=""" | ||
| Reference to the `KMesh.points` over which the physical property is calculated. These are 3D arrays stored in fractional coordinates. | ||
| """, | ||
| ) |
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Given the description in k_mesh_settings_ref, is this quantity really helpful?
I mean, now there are 2 ways of retrieving exactly the same property.
@ndaelman-hu I would need a quick review on this to be able to keep working on #52