Feat: lematrho, populate forces, stress_tensor, energy from static DFT runs.#50
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Feat: lematrho, populate forces, stress_tensor, energy from static DFT runs.#50
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…sprun - Add vasprun.xml.gz to STATIC_FILES so it downloads in the same loop as charge density files; remove the now-redundant separate relax vasprun download - Replace parse_vasprun_structure (returned only Structure) with parse_vasprun_output (returns structure, forces, stress_tensor, energy) by parsing ionic_steps[-1] and vasprun.final_energy - Wire forces, stress_tensor, and energy into the OptimadeStructure constructor; energy_corrected is auto-computed (equals energy for R2SCAN since the MP 2020 correction is PBE-only) - Fix functional from Functional.PBE to Functional.r2SCAN (confirmed from INCAR: METAGGA = R2scan) - Update all test patches and mock return values accordingly; add TestVasprunForces covering parse_vasprun_output and end-to-end pass-through of forces/stress/energy into the Parquet row
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Summary
LeMatRhoStaticMaker(NSW=0,already-relaxed geometry) instead of
LeMatRhoRelaxMaker_1. Forces/stressfrom the static run are the physically meaningful residual forces at the
relaxed geometry.
forces(nsites×3, eV/Å),stress_tensor(3×3, kBar),energy(eV), andenergy_corrected(eV — equalsenergyfor R2SCAN sincethe MP 2020 correction is PBE-only).
Functional.PBEtoFunctional.r2SCAN,confirmed from INCAR files in S3 (
METAGGA = R2scan).vasprun.xml.gzmerged into the existingSTATIC_FILESloop, removing a separate relax-vasprun download step.
Test plan
.env.integration)functional=r2scan, non-nullforces,stress_tensor,energy,energy_corrected == energyTestVasprunForcesadded coveringparse_vasprun_outputand end-to-endpass-through into the Parquet row