feature/SOF-7916 Update: Formation Energy Contributions#133
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VsevolodX
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Jun 10, 2026
VsevolodX
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- update: construct FE contribs
- chore: regen
| flowchartId: assign-elemental-te-used-by-symbol | ||
| operand: ELEMENTAL_TE_USED_BY_SYMBOL | ||
| value: >- | ||
| {el: {'formula': el, |
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This seems more complex than it should be - also we are mixing single and double quotes - can we setup linter already??
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it's a bit more complex than ussual. it's not python, it's yaml
| operand: FORMATION_ENERGY_COMPOUND_CONTRIBUTION | ||
| # precision value and metric wil be extracted from scopeTrack or another source later | ||
| value: >- | ||
| {'formula': MATERIAL.formula or MATERIAL.name, |
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{
"formula": MATERIAL.formula,
"n_atoms": len(MATERIAL.basis.elements),
"is_elemental": False,
"total_energy": E_MATERIAL,
"total_energy_per_atom": E_MATERIAL / len(MATERIAL.basis.elements),
"precision_value": -1,
"precision_metric": "unknown"
}| name: assign-formation-energy-compound-contribution | ||
| flowchartId: assign-formation-energy-compound-contribution | ||
| operand: FORMATION_ENERGY_COMPOUND_CONTRIBUTION | ||
| # precision value and metric wil be extracted from scopeTrack or another source later |
timurbazhirov
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Jun 11, 2026
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