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SOF-7010: add valenceOrbitals getter to MethodDataContextMixin #113

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pranabdas
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pyproject.toml Outdated
@@ -19,7 +19,7 @@ dependencies = [
"numpy",
"jsonschema>=2.6.0",
"pydantic>=2.7.1",
"mat3ra-esse>=2025.4.3.post0",
"mat3ra-esse@git+https://github.com/exabyte-io/esse@3e9d522838ad7bb3021efc682d8ce1eb28021ba2",
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we may not need this

/**
* Returns array of orbital names: [{element: "Si", valenceOrbitals: ["3s", "3p"]}]
*/
get valenceOrbitals(): { element: string; valenceOrbitals?: Array<string> }[] {
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Should this go to PseudopotentialMethod?

/**
* Returns array of orbital names: [{element: "Si", valenceOrbitals: ["3s", "3p"]}]
*/
get valenceOrbitals() {
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I think this should go to PseudopotentialMethod in Mode

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2 participants