FAIRmat-NFDI / nomad-simulations / 31485286191

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push

github

Committed by web-flow

Commit Message

Correct SCF-step convergence residuals and split `delta_density_rms` (#452, #453, #454)

Fix `delta_energies_total` to derive from the per-SCF `scf_steps.energies_total`
series (not the labeled `Outputs.total_energies`), and stop synthesizing
`delta_force_abs` from the final `total_forces` (now parser-only).

Replace `delta_density_rms` with definition-specific quantities -- `delta_charge_abs`,
`delta_charge_density_rms`, `delta_charge_relative`, `delta_density_matrix_rms`,
`delta_density_matrix_max` -- plus `energy_error_estimate`, and replace
`ChargeConvergenceTarget` with a `DensityConvergenceTarget` whose `type` selector
derives the path and unit from the referenced `scf_steps` field.

Breaking: removes `delta_density_rms`; renames `ChargeConvergenceTarget`.

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76 of 77 new or added lines in 3 files covered. (98.7%)

2 existing lines in 2 files now uncovered.

10017 of 11516 relevant lines covered (86.98%)

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