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Changelog

The full release history is maintained in CHANGELOG.md at the repository root and included verbatim below.

Changelog

Notable changes to IRMA. Format follows Keep a Changelog; versions follow Semantic Versioning.

[1.0.1] — 2026-08-20

Hardening of MLIP environment provisioning, from the first field reports. No physics or engine changes: evaluations are byte-identical to 1.0.0.

  • irma mlip env create now runs a torch/NumPy interop probe after the import check, retries once with numpy<2 when a torch wheel built against NumPy 1.x is detected (Intel Macs: torch wheels stopped at 2.2.2), and refuses to register an environment that pip check reports inconsistent afterward.
  • Shared environments (mace/mace-off) import-check every sibling before registering any of them.
  • Install failures keep the part of pip's output that names the irreconcilable requirements; dispatch errors carry a one-sentence hint for the known failure signatures.
  • With uv on PATH, potential environments are pinned to Python 3.12; potential packages lag new interpreters. Intel Macs get an up-front note about the platform.
  • The nequip-compile bootstrap guards a torch.export crash on bleeding-edge torch (mixed cuDNN TF32 flags); verified against torch 2.13 (CUDA build).
  • Windows: the provisioned environment's interpreter path now points at Scripts\python.exe.
  • GUI help and manual updated to match, including the platform support note.

[1.0.0] — 2026-08-03

Initial public release. IRMA turns one phonon calculation into three outputs on one engine:

  • ENDF-6 File 7 evaluations from LEAPR-style input files: the classic kernels (validated bit-for-bit against NJOY2016 reference tapes), generalized coherent elastic for arbitrary crystals (iel=10, SEF/MEF output conventions, Bragg-edge grouping, opt-in crystalline extinction), and the phonopy-backed noncubic inelastic modes with the exact coherent one-phonon term, anisotropic Debye-Waller tensors, a per-species partition for polyatomic materials, and automatic alpha/beta grids.
  • Instrument-resolved neutron spectra (irma spectra): indirect- and direct-geometry spectrometers, chopper resolution, 2-D S(Q,E) maps, and a DOS-driven mode 0.
  • NCrystal transport exports (irma ncrystal) sampled by the companion ncrystal_plugin_IRMA, plus the standalone ncrystal_plugin_ENDFTSL plugin for sampling ENDF TSL files directly in NCrystal.

The MLIP phonon front end (irma mlip) builds the phonon calculation itself from a bare crystal structure with one of nine pretrained machine-learned interatomic potentials, and emits ready-to-edit inputs for all three outputs (--inelastic-mode 0|1|2, mixed elastic format by default).

A GUI (python -m irma --gui) drives every path. examples/ maps sixteen runnable examples to their calculation types; skills/irma/ ships an opt-in assistant skill for AI coding agents; the validation record under docs/validation/ documents the evidence behind the physics (NJOY reference tapes, Euphonic and OCLIMAX cross-code comparisons, and measured VISION, ARCS, and VENUS data).

The development history preceding this release is internal to ORNL.