irrepx 0.0.0

Minimal O(3) irreducible representations with optional JAX support. A lightweight, pure-Python replacement for the core of e3nn-jax.

irrepx

Minimal O(3) irreducible representations with optional JAX support.

A lightweight, pure-Python replacement for the core data structures and operations of e3nn-jax, designed to be maintained independently of the now-unmaintained upstream library.

Install

Light mode (pure Python, no JAX)

pip install irrepx

Provides Irrep, MulIrrep, Irreps — zero dependencies beyond the Python standard library.

Full mode (with JAX computation)

pip install irrepx[jax]

Adds IrrepsArray, spherical_harmonics, tensor_product, and more (functional API, JIT-compatible).

Full mode is not yet available as of v0.0.0.

Quick Start

from irrepx import Irrep, Irreps

# Create irreps by string
irreps = Irreps("32x0e + 16x1o + 8x2e")
print(irreps.dim)      # 32*1 + 16*3 + 8*5 = 120
print(irreps.lmax)     # 2
print(irreps.regroup()) # 32x0e+16x1o+8x2e

# Build spherical harmonic representation
sh = Irreps.spherical_harmonics(lmax=3)
print(sh)  # 1x0e+1x1o+1x2e+1x3o

# Check equivalences
assert Irrep("2e") in Irrep("1o") * Irrep("1o")

License

GPL-3.0-or-later