green-benchmarks

Release-time HPC regression suite for the Green ecosystem (green-mbpt, green-mbtools, …). Complements the per-PR unit tests in the source repos by running calculations that genuinely need a supercomputer allocation.

See DESIGN_BRIEF.md for the rationale and design discussion. See ADMIN.md for the operational guide.

What's in here

systems/
  n2/           molecular, basic correlation sanity
  si/           PBC + pseudopotential (reference solid)
  ge_sfx2c1e/   all-electron + scalar relativistic (sfx2c1e)
  ge_x2c1e/     all-electron + full X2C (spinor path)
  h_chain/      1D periodic correlation
  <13 solids>/  GW symmetry-coverage set — see "Solid-state coverage" below
tools/          collection, diff, manifest lint, version comparison
releases/       per-release benchmark write-ups (SUMMARY + generated
                RESULTS.md / COMPARISON.md tables; do not hand-edit tables)

Each system has manifest.yaml (the run contract), results/ (one JSON summary per Green release), and — only when it needs non-default SLURM resources — an overrides.sh. One driver, tools/submit.sh <system>, chains the init → mbpt → ac SLURM jobs for any system. Heavy run outputs live in scratch ($BENCH_SCRATCH, e.g. /pauli-storage) — only the extracted JSON summaries are committed here.

Solid-state coverage

A set of solids chosen to span distinct space groups, to exercise the k-point symmetry machinery (symmorphic vs non-symmorphic, centrosymmetric vs polar, insulators vs metals). Each runs GW on a 3×3×3 k-mesh with gth-dzvp-molopt-sr / gth-pbe (auxbasis: none, etb_beta: 2.5), PBE mean-field. Geometries use experimental equilibrium lattice parameters (space group verified with spglib).

System	Formula	SG #	Symbol	Crystal system	Atoms/cell	Notes
lih	LiH	225	Fm-3m	Cubic	2	Rock-salt, symmorphic
si	Si	227	Fd-3m	Cubic	2	Diamond (reference, pre-existing)
gaas	GaAs	216	F-43m	Cubic	2	Zinc-blende, non-centrosymmetric
diamond	C	227	Fd-3m	Cubic	2	Diamond, light atoms
c_bn	BN	216	F-43m	Cubic	2	Zinc-blende, non-centrosymmetric
na	Na	229	Im-3m	Cubic	1	BCC metal, symmorphic
hbn	BN	194	P6₃/mmc	Hexagonal	4	Layered, non-symmorphic, centrosymmetric
aln	AlN	186	P6₃mc	Hexagonal	4	Wurtzite, polar, non-centrosymmetric
mg	Mg	194	P6₃/mmc	Hexagonal	2	HCP metal
mgf2	MgF₂	136	P4₂/mnm	Tetragonal	6	Rutile-type, non-symmorphic
mgh2	MgH₂	136	P4₂/mnm	Tetragonal	6	Rutile-type, lightest
tio2	TiO₂	141	I4₁/amd	Tetragonal	12	Anatase, conventional cell, non-symmorphic
black_p	P	64	Cmce	Orthorhombic	8	Black phosphorus, conventional cell
al2o3	Al₂O₃	167	R-3c	Trigonal	10	Corundum, rhombohedral primitive

Symmetry spread:

• Symmorphic: Na (229), c-BN / GaAs (216), LiH (225); all others non-symmorphic.
• Non-centrosymmetric: c-BN (216), GaAs (216), AlN (186).
• Metals: Na (229), Mg (194).
• 10 distinct space groups: 225, 227, 216, 229, 194, 186, 136, 141, 64, 167.

TiO₂ (anatase) and black P use their conventional cells — PySCF detects the full space group more reliably from conventional than from reduced primitive cells.

Active comparison

Initial round:

Component	Versions under test
green-mbpt	0.3.2, 1.0.0-alpha
green-mbtools	0.3.0, 1.0.0-alpha

Results land in systems/<sys>/results/<mbpt-version>_<mbtools-version>.json and aggregate to releases/v1.0.0/RESULTS.md (see releases/v1.0.0/SUMMARY.md for the narrative).

Quick links

• Add a new release: see ADMIN.md
• Add a new system: see ADMIN.md
• Manifest schema: tools/verify_manifest.py