Changelog

Changelog#

All notable changes to Soprano are documented here.

v0.11.1 (2026-02-25)#

Changes#

  • Removed bottleneck as a dependency — it was never imported by Soprano.

  • Widened the click version constraint from >=8.2.1 to >=8.0, restoring compatibility with environments that ship older click releases (e.g. Pyodide 0.27, which provides click 8.1.7).

v0.11.0 (2026-02-25)#

New features#

Pluggable symmetry backends: spglib and moyopy#

Soprano now supports two interchangeable symmetry backends. spglib is no longer a hard dependency. The new abstraction in soprano.properties.symmetry.backend exposes two public functions:

  • get_symmetry_dataset(atoms, *, symprec=1e-5, backend="auto") → SpacegroupDataset

  • get_symmetry_ops_from_hall(hall_no, *, backend="auto") → (rotations, translations)

The SpacegroupDataset dataclass provides a unified interface regardless of which backend performed the analysis:

SpacegroupDataset(
    international,        # H-M symbol, e.g. "Fm-3m"
    hall_number,          # integer 1–530
    std_lattice,          # (3,3) ndarray, rows are lattice vectors
    transformation_matrix,
    origin_shift,
    rotations,            # (N,3,3)
    translations,         # (N,3)
    equivalent_atoms,     # (nat,) integer orbit labels
)

The backend keyword ("auto" / "moyo" / "spglib") is accepted by: SymmetryDataset, WyckoffPoints, XRDCalculator, compute_asymmetric_distmat, and UniqueSites.

moyopy: faster Rust-based symmetry backend#

moyopy is a Rust-based rewrite of spglib approximately 4× faster. Install it with:

pip install soprano[moyo]

spglib moved to optional extras#

pip install soprano[spglib]    # spglib only
pip install soprano[moyo]      # moyopy only (recommended)
pip install soprano[symmetry]  # both (useful for CI / validation)

If neither backend is installed, symmetry functions raise an ImportError with installation instructions.

New helpers in soprano.optional#

from soprano.optional import has_spglib, has_moyopy, has_symmetry_backend

requireSpglib is still importable but emits a DeprecationWarning.

Bug fixes#

UniqueSites: replaced deprecated ase.spacegroup.get_spacegroup#

UniqueSites previously used ASE’s get_spacegroup, deprecated in ASE 3.24 and removed in ASE 3.25. The function was also incorrect for non-standard cell settings: it returned symmetry operations for the standard setting of the detected space group, so tag_sites() could silently produce wrong site equivalences (see ASE !3455).

The replacement calls the symmetry backend directly on the input structure and uses equivalent_atoms / orbits from the dataset, which are always computed from the actual input cell.

scipy 1.15 compatibility: sph_harm removed#

scipy.special.sph_harm was removed in scipy 1.15 and replaced by sph_harm_y, which also swapped argument order and the θ/φ angle convention. A compatibility shim is now in place for scipy ≥ 1.15 with a fallback to the original import on older versions. Fixes TestGenes::test_coordhist and all TestPhylogen tests on scipy ≥ 1.15.

Notes#

Wyckoff points and transformation-matrix conventions#

_find_wyckoff_points internally prefers spglib’s transformation-matrix convention when spglib is available. The two backends may return different (but equally valid) matrices for the same space group due to freedom in the choice of Euclidean normalizer (see spglib/moyo#198). Moyo is only used for Wyckoff analysis when spglib is absent.

v0.10.2 (2025-12-09) — NumPy 2.0 bugfix#

  • Fixed average_quaternions for NumPy 2.0 compatibility (#42)

v0.10.1 (2025-07-28)#

  • Added support for custom ms and efg array tags (#40, @carlosbornes)

  • Fixed trailing singleton dimensions in tensor average method (#41)

v0.10.0 (2025-07-24) — NumPy 2.0 compatibility and ASE upgrade#

Full NumPy 2.0 compatibility while maintaining backward compatibility with NumPy 1.x. The minimum ASE version is now 3.26.

  • Dependencies: removed numpy<2.0 restriction; now supports numpy>=1.18.5 (#39)

  • NumPy 2.0 fixes: replaced deprecated np.array(copy=False) with np.asarray() throughout soprano/utils.py and soprano/calculate/xrd/xrd.py

  • Collection: fixed ASE calculator import compatibility; optimised get_array() for NumPy 2.0 copy semantics

  • NMR tensor averaging: new averaging functionality for tensors and other properties (#34)

  • CLI: better file-type error handling (#27, #30, #38)

  • Simpson interface: updates to the Simpson NMR simulation interface (#28, @carlosbornes)

New contributor: @carlosbornes (#28).

v0.9.2 (2024-10-03)#

  • Added soprano CLI (#26)

v0.8.14 (2024-07-04)#

  • Migrated documentation to JupyterBook (#17, #18)

  • Defect generators: new max_attempts and random flags (#22)

  • NMR Euler angles and conventions (#25)

For older releases see the GitHub releases page.

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