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…zero shift
get_formation_energy_at_chemical_potentials raised KeyError when CHEMICAL_POTENTIALS
left out an element of the job, e.g. {"O": -5.346} on V_O in HfO2. Such an element now
stays at the reference the job used (delta_mu = 0).
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
…rgies by k-grid With SCF_KGRID set, analyze_convex_hull took the total energy of any job on the k-grid, whatever its group. find_job_for_material_with_property takes an optional group regex for the property it checks, and the notebook passes GROUP. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
One SCF_KGRID for every material left the elemental references without an energy: Hf and Zr run on their own converged grids, O2 on another, next to the oxides. SCF_KGRID_BY_FORMULA maps a formula to the k-grid of its total energy job; a formula not listed takes the highest-precision energy (or PRECISION), as before. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
…ter without a k-grid find_relaxed_material filtered by the relaxation unit only through the k-grid query, so with SCF_KGRID = None any finished job with a new final structure counted as the relaxed host. The unit filter now always applies; the default unit is pw_relax, the fixed-cell relaxation the notebooks that call it without a unit run. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
…o shift for a missing element Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
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…ings The group check is one more row of the k-grid test, the relaxation lookup keeps its original k-grid test, and the formation-energy docstring drops the added clause. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
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CHEMICAL_POTENTIALSno longer crash (unlisted elements get Δμ = 0), the convex hull takes a k-grid per formula and respectsGROUP, and the relaxed-host lookup always filters by relaxation unit.🤖 Generated with Claude Code