spgrep

spgrep is a Python package of on-the-fly generator of space-group irreducible representations.

• Github: https://github.com/spglib/spgrep
• Document: https://spglib.github.io/spgrep
• PyPI: https://pypi.org/project/spgrep

Features

• Calculate irreducible representations (irreps) of space groups from spglib’s cell and kpoints
• Calculate irreps of crystallographic point groups
• Calculate physically irreducible representations (irreps over real numbers)
• Find symmetry-adapted basis forming given irreps
• Minimal dependencies (numpy and spglib)

Usage

from spgrep import get_spacegroup_irreps
from spgrep.representation import get_character

# Rutile structure (https://materialsproject.org/materials/mp-2657/)
# P4_2/mnm (No. 136)
a = 4.603
c = 2.969
x_4f = 0.3046
lattice = [
    [a, 0, 0],
    [0, a, 0],
    [0, 0, c],
]
positions = [
    [0, 0, 0],  # Ti(2a)
    [0.5, 0.5, 0.5],  # Ti(2a)
    [x_4f, x_4f, 0],  # O(4f)
    [-x_4f, -x_4f, 0],  # O(4f)
    [-x_4f + 0.5, x_4f + 0.5, 0.5],  # O(4f)
    [x_4f + 0.5, -x_4f + 0.5, 0.5],  # O(4f)
]
numbers = [0, 0, 1, 1, 1, 1]

kpoint = [0.5, 0, 0]  # X point
irreps, rotations, translations, mapping_little_group = get_spacegroup_irreps(
    lattice, positions, numbers, kpoint
)

# Symmetry operations by spglib
assert len(rotations) == 16
assert len(translations) == 16

# At X point, the little co-group is isomorphic to mmm (order=8)
assert len(mapping_little_group) == 8
print(mapping_little_group)  # [ 0,  1,  4,  5,  8,  9, 12, 13]

# Two two-dimensional irreps
for irrep in irreps:
    print(get_character(irrep))
# [2.+0.j 0.+0.j 0.+0.j 2.+0.j 0.+0.j 0.+0.j 0.+0.j 0.+0.j]
# [2.+0.j 0.+0.j 0.+0.j -2.+0.j 0.+0.j 0.+0.j 0.+0.j 0.+0.j]

See docs/examples for more detailed use cases.

Installation

conda create -n spgrep python=3.10 pip
conda activate spgrep
git clone git@github.com:spglib/spgrep.git
cd spgrep
pip install -e .

License

spgrep is released under a BSD 3-clause license.

Development

Installation

conda create -n spgrep python=3.10 pip
conda activate spgrep
git clone git@github.com:spglib/spgrep.git
cd spgrep
pip install -e ".[dev,docs]"
pre-commit install

# Run pre-commit manually
pre-commit run --all-file 

Document

sphinx-autobuild docs docs_build
# open localhost:8000 in your browser

Release

# Confirm the version number via `setuptools-scm`
python -m setuptools_scm
# Test a release version at rc branch
git checkout rc

# Update changelog here

# Push with tag
git tag <next-version>
git push --follow-tags origin rc

# Merge to main
git checkout main
git merge rc
git push --follow-tags origin main