SOF-7010: obtain valence configuration from pseudo data #89
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src/utils.js
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| // Function to sort array based on the order given in a separate array | ||
| export function sortArrayByOrder(arr, order) { |
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This should be in @mat3ra/utils array.ts - there might be already a function for it
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| dependencies: { | ||
| atomicSpecies: { | ||
| oneOf: this.uniqueElementsWithLabels.map((elementWithLabel) => { |
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We should make the code reusable here to avoid repeating below
When handling elementWithLabel we can have a helper function to getLabel or getElementSymbol to make it easier to understand or we can have a class for it.
| this.uniqueElements = this.material?.Basis?.uniqueElements || []; | ||
| // orbitals are sorted according to stability (Madelung's rule) | ||
| this.orbitalList = [ | ||
| "1s", |
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this.orbitalListByStability
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| getValenceOrbitals = (element) => { | ||
| const pseudos = this.methodData?.pseudo || []; |
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We should hide the pseudo and try to get atomicOrbitals directly from methodDataItem
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Maybe we need should use https://github.com/Exabyte-io/prode.js/blob/f88779045d4a2ad657415dad8fdd3a0201acea42/src/include/meta_properties/pseudopotential.js#L4 class and extract atomicOrbitals from it
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.pseudo should not be needed, we should have methodDataItems inside methodData directly
Error with new ade.js Template is not compiled: Template render error: (unknown path) [Line 9, Column 65] expected symbol, got pipe
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| getValenceOrbitalsByElement = (element) => { |
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This and the below can go to the pseudopotential method in Mode as well
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