SOF-7010: obtain valence configuration from pseudo data #89
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src/utils.js
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| @@ -71,3 +71,15 @@ export function findUnit({ subworkflowData, index, type }) { | |||
| if (unit.type !== type) throw new Error("findUnit() error: unit type does not match!"); | |||
| return unit; | |||
| } | |||
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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
| }, | ||
| hubbardUValue: { | ||
| type: "number", | ||
| title: "Hubbard U (eV)", | ||
| default: defaultHubbardConfig.hubbardUValue, | ||
| }, | ||
| }, | ||
| 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.orbitalList = [ | ||
| "1s", |
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this.orbitalListByStability
| @@ -66,6 +81,19 @@ export class HubbardUContextProvider extends mix(JSONSchemaFormDataProvider).wit | |||
| }; | |||
| } | |||
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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
| @@ -66,6 +78,44 @@ export class HubbardUContextProvider extends mix(JSONSchemaFormDataProvider).wit | |||
| }; | |||
| } | |||
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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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