Sumo2.4.0.post1 examples; module load amset/0.5.1 supplies its actual isolated environment.
bash run.sh all runs36 public CLI workflows andone massAPI workflow, no newDFT.
bash run.sh CASE runs onecase listed in COMMANDS.json. Previouswork is preserved underwork/history/.
kgen-folders additionally requires the user licensedPOTCAR in inputs/si-bands; noPOTCAR is distributed.
sumo_compat.py adapts two pinned-version paths within its own Pythonprocess: Latimer path_type name andpositivehole energies for nonparabolic fitting, restoring signedcurvatureCLI output. Installedfiles unchanged.
Si bands/CuDOS/FeDOS/Si8optics/ZnSforces come from actual previously publishedcluster calculations.
CASTEP andQuestaal inputs are pinnedMITupstreamformatfixtures; not newcluster electronicstructure calculations. ZnOsite reconstructedfrom itsVASP4POSCAR with explicitZn/O labels andcheckednativeunit conversion.
SparseSi bandedge fits are teaching examples; compare3/5points anddensercalculationbeforephysicaluse.
Opticalgraphs cover0-10eV. Nativeeigenbasedmatrixsqrt agreeswith independentSchursqrt there; full output is retained. Values outside the plotted range require separate numerical review.
reference/ contains exactderivedfiles. inputs/contains onecopyperdata source.
