FAIRmat-NFDI / nomad-parser-plugin-boss / 35441637540

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main: 99%

Pull #93

github

Type BOSS parameters as molecular internal coordinates

Add GeometricParameter (bond/angle/dihedral + atom indices) and a
structure_file reference so each optimized parameter can carry its geometric
meaning — the data a structure viewer needs to highlight what is being moved.

Sourced from the optional boss_analysis.yml (structure_file +
internal_coordinates: [{name, type, atoms}]); parse_internal_coordinates
validates the type <-> atom-count relation and skips malformed entries. Falls
back to a plain ContinuousParameter when no geometry is declared.

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