SOF-6927: update libs for spin magnetic calculation #64
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| static atomSymbolsWithLabels(material) { | ||
| const symbols = material.Basis.elementsArray; | ||
| const labels = material.Basis.atomicLabelsArray; | ||
| const elmWithLabel = []; |
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elements
labels
elementsWithLabels
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we can put elementsWithLabels in Basis
| @@ -127,6 +158,12 @@ export class QEPWXContextProvider extends mix(ExecutableContextProvider).with( | |||
| const filename = pseudo?.filename || path.basename(pseudo?.path || ""); | |||
| return el ? s.sprintf("%s %f %s", symbol, el.atomic_mass, filename) : undefined; | |||
| } | |||
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| static symbolToAtomicSpecieWithLabels(symbol, pseudo, label = "") { | |||
| const el = PERIODIC_TABLE[symbol]; | |||
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elementAndPseudoToAtomicSpecieWithLabels
| static symbolToAtomicSpecieWithLabels(symbol, pseudo, label = "") { | ||
| const el = PERIODIC_TABLE[symbol]; | ||
| const filename = pseudo?.filename || path.basename(pseudo?.path || ""); | ||
| return el ? s.sprintf("%s%s %f %s", symbol, label, el.atomic_mass, filename) : undefined; |
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Maybe
return s.sprintf("%s%s %f %s", symbol, label, el?.atomic_mass, filename || '');
timurbazhirov
approved these changes
Mar 20, 2024
timurbazhirov
approved these changes
Mar 20, 2024
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