Code

Handling of labels in AtomicCell#7

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JosePizarro3 merged 15 commits intodevelopnomad-coe/nomad-simulations:developfrom 5-handling-of-labels-in-atomiccellnomad-coe/nomad-simulations:5-handling-of-labels-in-atomiccellCopy head branch name to clipboardFeb 20, 2024

+761-121

Commits

Commits on Feb 15, 2024

• Defining is_representative in parser

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• Adding AtomicState and all the other sub-sections

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• Improved descriptions and typing

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Commits on Feb 16, 2024

• Defined AtomState, Orbitals, CoreHole and HubbardInteractions

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• Changed atom_state for atoms_state

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Commits on Feb 19, 2024

• Updated for Orbitals schema

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• Improved schema, normalization, and descriptions of atoms_state.py

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• Improved typos and fix descriptions

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• Added plural to OrbitalState

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• Added condition for umn and orbitals_ref in HubbardInteractions

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• Fixed OrbitalsState normalization

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• Added feedback byt @ndaelman-hu

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• Fixed pipeline

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• Added back n_ quantities for shapes

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• Deleted unused comment

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