MPPT v0.2.0-rc.6#

Release candidate: this release focuses on observable HEFFSO results, reproducible managed runs, and reliable installation with the current supported toolchain.

Release date: 2026-09-03
Previous candidate: v0.2.0-rc.5

At a glance#

Area

What changed

HEFFSO

Properties schema v3, solver diagnostics, determinant identity, and orbital analysis

Reports

A manifest-driven bundle with three CSVs, one Markdown file, and four PNGs

Managed runs

Strict artifact inventories, hashes, archive support, and restart validation

PySCF integration

A complete guide for exporting finished SCF, CASCI, and CASSCF references

Build

Miniforge-first setup, clean CMake/GNU builds, and one-prefix native/Python installation

HEFFSO results you can inspect#

  • HEFFSO property analysis is enabled by default with mppt.heffso.properties: true.

  • <prefix>heffso_properties.h5 uses the strict mppt_heffso_properties_v3 schema.

  • Every returned state carries persisted solver convergence evidence.

  • Determinant identities and vacuum-relative occupations remain traceable in the final HEFFSO row order.

  • Caspy exports state tables and line-strength or oscillator-strength spectra as a deterministic report bundle.

Runs you can reproduce#

  • run.json inventories required inputs, outputs, logs, software versions, and artifact hashes.

  • Restart checks reject stale or incompatible outputs instead of silently reusing them.

  • pyscf2mppt archive publishes a validated, no-replace snapshot of a completed managed run.

  • Current schema-v3 reports and archived schema-v2 reports remain separate; mixed contracts are rejected.

PySCF references you can reuse#

  • Finished PySCF SCF, CASCI, and CASSCF objects can be exported without rebuilding their final one-electron operators.

  • External core Hamiltonians and explicit spin-orbit or property tensors have documented validation and tensor conventions.

  • Exported HDF5 references can enter the downstream workflow through either the Python API or pyscf2mppt --from-hdf5.

  • Full and selected-orbital routes, restart behavior, and common failures are covered in the hosted external-reference guide.

Build and selected-route fixes#

  • Clean builds support the current documented CMake and GNU compiler path.

  • The release environment updates Python, PySCF, HDF5, NumPy, and build-tool constraints together.

  • cmake --install places native libgrpp, libgrpppy, and pyscf2mppt in the active environment prefix.

  • The selected route stores the vacuum energy once as e_vide_full and keeps its compact J/K and pair-packed ERI contract.

  • The bundled CIPSIXX revision is pinned and verified in release snapshots.

Action required#

  • Replace the retired effective_operators setting with mppt.heffso.properties.

  • Use the canonical DIAGPT-to-HEFFSO handoff <prefix>heffso.h5; the retired <prefix>heffso.1.h5 fallback is not supported.

  • Regenerate current HEFFSO reports instead of treating archived schema-v2 files as schema-v3 inputs.

  • Resume completed schema-v1 managed runs before archiving. Migration marks them failed until a rerun records schema-v2 artifact and software evidence.

  • Rebuild and install the source tree so native libgrpp, libgrpppy, and pyscf2mppt use the same prefix. Reinstall Caspy when managed HEFFSO reports are required.

Run these commands from the release source root in the active mppt environment created through the installation guide:

cmake --build build --parallel 1
cmake --install build
python -m pip install --no-cache-dir ./caspy

Regenerate a current report while rerunning the enabled workflow stages:

pyscf2mppt run input.yaml --output-dir run --resume --force-workflow --heffso-report

Component versions#

Component

Version

MPPT release line

0.2

pyscf2mppt

0.5.0

Caspy

0.4.0

HEFFSO properties schema

3

Validation#

  • All 341 pyscf2mppt, 58 Caspy, and 131 release-snapshot tests pass.

  • Wheels for pyscf2mppt 0.5.0 and caspy 0.4.0 build and install without editable mode.

  • The release pipeline rebuilds the sanitized snapshot, runs test-main, and builds the hosted documentation before publication.

  • The public snapshot verifies its exact file set, executable modes, hashes, policy identity, and bundled CIPSIXX revision.

Known limitations#

  • Determinant selection remains the main scaling bottleneck for large selected-route calculations.

  • The selected route avoids full dense two-electron storage, but it does not remove the cost of determinant selection.

  • Publisher DOI sites can reject automated link checks with HTTP 403 even when the corresponding internal documentation links are valid.