spgrep

spgrep: On-the-fly generator of space-group irreducible representations - Published in JOSS (2023)

https://github.com/spglib/spgrep

Science Score: 100.0%

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CITATION.cff file
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Links to: joss.theoj.org
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Published in Journal of Open Source Software

Keywords

crystallography group-theory irreducible-representations materials-science python representation-theory

Keywords from Contributors

hydrology energy-system ode pde standardization mesh turing-machine exoplanet electron-microscopy graph-theory

Last synced: 6 months ago · JSON representation ·

Repository

On-the-fly generator of space-group irreducible representations

Basic Info

Host: GitHub
Owner: spglib
License: bsd-3-clause
Language: Python
Default Branch: develop
Homepage: https://spglib.github.io/spgrep/
Size: 18 MB

Statistics

Stars: 53
Watchers: 4
Forks: 7
Open Issues: 7
Releases: 2

Topics

crystallography group-theory irreducible-representations materials-science python representation-theory

Created over 3 years ago · Last pushed 6 months ago

Metadata Files

Readme License Citation

Spgrep

Lines of code

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

Enumerate the following irreducible representations (irreps) of space groups from spglib's cell and kpoints:
- Linear irreps
- Physically irreps (irreps over real numbers)
- Projective irreps for spnior
- Projective irreducible co-representations for spinor
Enumerate irreps of crystallographic point groups as well
Find symmetry-adapted basis forming given irreps
Minimal dependencies (numpy and spglib)

Usage

```python from spgrep import getspacegroupirreps 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 x4f = 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) [x4f, x4f, 0], # O(4f) [-x4f, -x4f, 0], # O(4f) [-x4f + 0.5, x4f + 0.5, 0.5], # O(4f) [x4f + 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, mappinglittlegroup = getspacegroupirreps( 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(mappinglittlegroup) == 8 print(mappinglittlegroup) # [ 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 example pages for more detailed use cases and API summary for summary of functionalities.

Installation

Spgrep works with Python3.8+ and can be installed via PyPI:

shell pip install spgrep

or in local:

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

Change log

See the change log for recent changes.

How to contribute

We welcome any contributions to improve functionalities. Please open issues or create pull requests. See the development page for preparing an environment.

License

Spgrep is released under a BSD 3-clause license.

Owner

Name: spglib
Login: spglib
Kind: organization

Repositories: 5
Profile: https://github.com/spglib

JOSS Publication

spgrep: On-the-fly generator of space-group irreducible representations

Published

May 23, 2023

DOI

10.21105/joss.05269

Volume 8, Issue 85, Page 5269

Authors

Kohei Shinohara

Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto, Japan

Atsushi Togo

Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba, Ibaraki, Japan, Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto, Japan

Isao Tanaka

Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto, Japan, Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto, Japan, Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya, Japan

Editor

Vincent Knight

Citation (CITATION.cff)

cff-version: "1.2.0"
authors:
- family-names: Shinohara
  given-names: Kohei
  orcid: "https://orcid.org/0000-0002-5907-2549"
- family-names: Togo
  given-names: Atsushi
  orcid: "https://orcid.org/0000-0001-8393-9766"
- family-names: Tanaka
  given-names: Isao
  orcid: "https://orcid.org/0000-0002-4616-118X"
contact:
- family-names: Shinohara
  given-names: Kohei
  orcid: "https://orcid.org/0000-0002-5907-2549"
doi: 10.5281/zenodo.7946899
message: If you use this software, please cite our article in the
  Journal of Open Source Software.
preferred-citation:
  authors:
  - family-names: Shinohara
    given-names: Kohei
    orcid: "https://orcid.org/0000-0002-5907-2549"
  - family-names: Togo
    given-names: Atsushi
    orcid: "https://orcid.org/0000-0001-8393-9766"
  - family-names: Tanaka
    given-names: Isao
    orcid: "https://orcid.org/0000-0002-4616-118X"
  date-published: 2023-05-23
  doi: 10.21105/joss.05269
  issn: 2475-9066
  issue: 85
  journal: Journal of Open Source Software
  publisher:
    name: Open Journals
  start: 5269
  title: "spgrep: On-the-fly generator of space-group irreducible
    representations"
  type: article
  url: "https://joss.theoj.org/papers/10.21105/joss.05269"
  volume: 8
title: "spgrep: On-the-fly generator of space-group irreducible
  representations"

GitHub Events

Total

Release event: 1
Watch event: 7
Delete event: 36
Push event: 85
Pull request event: 67
Fork event: 2
Create event: 35

Last Year

Release event: 1
Watch event: 7
Delete event: 36
Push event: 85
Pull request event: 67
Fork event: 2
Create event: 35

Committers

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All Time

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Total Committers: 4
Avg Commits per committer: 79.25
Development Distribution Score (DDS): 0.47

Past Year

Commits: 58
Committers: 3
Avg Commits per committer: 19.333
Development Distribution Score (DDS): 0.431

Top Committers

Name	Email	Commits
lan496	k**8@g**m	168
pre-commit-ci[bot]	6****]	102
dependabot[bot]	4****]	46
Daniel S. Katz	d**z@i**g	1

Committer Domains (Top 20 + Academic)

ieee.org: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 13
Total pull requests: 248
Average time to close issues: about 1 month
Average time to close pull requests: 1 day
Total issue authors: 4
Total pull request authors: 4
Average comments per issue: 3.08
Average comments per pull request: 0.26
Merged pull requests: 222
Bot issues: 0
Bot pull requests: 201

Past Year

Issues: 0
Pull requests: 74
Average time to close issues: N/A
Average time to close pull requests: about 11 hours
Issue authors: 0
Pull request authors: 3
Average comments per issue: 0
Average comments per pull request: 0.0
Merged pull requests: 68
Bot issues: 0
Bot pull requests: 54

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lan496 (3)
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ejmeitz (1)

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lan496 (45)
yardasol (2)

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Packages

Total packages: 1
Total downloads:
- pypi 877 last-month

Total dependent packages: 2
Total dependent repositories: 0
Total versions: 14
Total maintainers: 1

pypi.org: spgrep

On-the-fly generator of space-group irreducible representations

Documentation: https://spgrep.readthedocs.io/
License: BSD
Latest release: 0.3.11
published 8 months ago

Versions: 14
Dependent Packages: 2
Dependent Repositories: 0
Downloads: 877 Last month

Rankings

Dependent packages count: 2.9%

Stargazers count: 14.2%

Downloads: 16.1%

Average: 16.7%

Forks count: 19.6%

Dependent repos count: 30.6%

Maintainers (1)

lan496

Last synced: 6 months ago

Dependencies

.github/workflows/deploy.yml actions

actions/checkout v3 composite
actions/setup-python v4 composite
peaceiris/actions-gh-pages v3 composite
pypa/gh-action-pypi-publish release/v1 composite

.github/workflows/draft-pdf.yml actions

actions/checkout v3 composite
actions/upload-artifact v3 composite
openjournals/openjournals-draft-action master composite

.github/workflows/testing.yml actions

actions/cache v3 composite
actions/checkout v3 composite
actions/setup-python v4 composite
codecov/codecov-action v3 composite
peaceiris/actions-gh-pages v3 composite

pyproject.toml pypi

setup.py pypi

spgrep

Science Score: 100.0%

Keywords

Keywords from Contributors

Repository

Basic Info

Statistics

Topics

Metadata Files

README.md

Spgrep

Features

Usage

Rutile structure (https://materialsproject.org/materials/mp-2657/)

P4_2/mnm (No. 136)

Symmetry operations by spglib

At X point, the little co-group is isomorphic to mmm (order=8)

Two two-dimensional irreps

[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]

Installation

Change log

How to contribute

License

Owner

JOSS Publication

spgrep: On-the-fly generator of space-group irreducible representations

Authors

Editor

Tags

Citation (CITATION.cff)

GitHub Events

Total

Last Year

Committers

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Past Year

Top Committers

Committer Domains (Top 20 + Academic)

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Past Year

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Packages

pypi.org: spgrep

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