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SOF-7010: implement class method to strip label and return atomic symbol #190

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SOF-7010: implement class method to strip label and return atomic symbol #190

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623b473
chore: refactor variable assignments
pranabdas Mar 28, 2025
b79c83d
SOF-7010: implement class method to strip label and return atomic symbol
pranabdas Mar 31, 2025
403404c
SOF-7010: add test for stripLabelToGetElementSymbol
pranabdas Mar 31, 2025
3acce23
SOF-7010: make stripLabelToGetElementSymbol a static method
pranabdas Apr 1, 2025
fd78322
SOF-7010: add test for checking labels with stripLabelToGetElementSymbol
pranabdas Apr 1, 2025
5854cbc
run gh actions py tests on ubuntu 24.04
pranabdas Apr 1, 2025
c37c7c0
SOF-7010: add a test case where label is _symbol
pranabdas Apr 1, 2025
7cfa418
SOF-7010: use template literal within RegExp constructor
pranabdas Apr 1, 2025
9395945
merge main and resolve conflicts
pranabdas Apr 29, 2025
38bb31a
SOF-7010: fix types
pranabdas Apr 29, 2025
c3d3cd3
merge main and resolve conflicts
pranabdas Aug 1, 2025
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10 changes: 3 additions & 7 deletions dist/js/basis/basis.js
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Original file line number Diff line number Diff line change
Expand Up @@ -322,9 +322,7 @@ class Basis {
const clsInstance = new Basis(this.toJSON());
clsInstance.toStandardRepresentation();
const standardRep = clsInstance.elementsAndCoordinatesAndLabelsArray.map((entry) => {
const element = entry[0];
const coordinate = entry[1];
const atomicLabel = entry[2];
const [element, coordinate, atomicLabel] = entry;
const toleratedCoordinates = coordinate.map((x) => math_1.default.round(x, constants_1.HASH_TOLERANCE));
return `${element}${atomicLabel} ${toleratedCoordinates.join()}`;
});
Expand Down Expand Up @@ -367,10 +365,8 @@ class Basis {
* E.g., ``` ['Si 0 0 0', 'Li 0.5 0.5 0.5']```
*/
get atomicPositions() {
return this.elementsAndCoordinatesAndLabelsArray.map((entry, idx) => {
const element = entry[0];
const coordinate = entry[1];
const atomicLabel = this.atomicLabelsArray[idx];
return this.elementsAndCoordinatesAndLabelsArray.map((entry) => {
const [element, coordinate, atomicLabel] = entry;
return `${element}${atomicLabel} ${coordinate
.map((x) => underscore_string_1.default.sprintf("%14.9f", x).trim())
.join(" ")}`;
Expand Down
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