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SOF-7010: add valenceOrbitals getter to MethodDataContextMixin #113
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pyproject.toml
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@@ -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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