ShakeNBreak

ab-initio computational-chemistry dft distortions materials materials-design materials-informatics point-defects pymatgen python3 science semiconductors structure-searching symmetry-breaking vasp

Score: 15.700651074689636

Last synced: about 10 hours ago
JSON representation

Repository metadata:

Defect structure-searching employing chemically-guided bond distortions

Host: GitHub
URL: https://github.com/SMTG-Bham/ShakeNBreak
Owner: SMTG-Bham
License: mit
Created: 2021-08-25T08:56:50.000Z (almost 5 years ago)
Default Branch: main
Last Pushed: 2026-05-11T22:51:34.000Z (about 1 month ago)
Last Synced: 2026-06-05T16:03:23.363Z (17 days ago)
Topics: ab-initio, computational-chemistry, dft, distortions, materials, materials-design, materials-informatics, point-defects, pymatgen, python3, science, semiconductors, structure-searching, symmetry-breaking, vasp
Language: Python
Homepage: https://shakenbreak.readthedocs.io
Size: 102 MB
Stars: 125
Watchers: 5
Forks: 25
Open Issues: 1
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.rst
- Contributing: docs/Contributing.rst
- License: LICENSE
- Citation: CITATIONS.md

Owner metadata:

Name: Scanlon Materials Theory Group
Login: SMTG-Bham
Email:
Kind: organization
Description:
Website: http://davidscanlon.com
Location: UCL, UK
Twitter:
Company:
Icon url: https://avatars.githubusercontent.com/u/14860406?v=4
Repositories: 1
Last Synced at: 2023-09-17T22:43:10.881Z
Profile URL: https://github.com/SMTG-Bham

GitHub Events

Total

Create event: 8
Delete event: 5
Fork event: 5
Issue comment event: 38
Issues event: 10
Pull request event: 14
Pull request review comment event: 30
Pull request review event: 29
Push event: 65
Release event: 3
Watch event: 20
Total: 227

Last Year

Create event: 5
Delete event: 3
Fork event: 2
Issue comment event: 10
Issues event: 4
Pull request event: 7
Pull request review comment event: 8
Pull request review event: 5
Push event: 11
Watch event: 10
Total: 65

Committers metadata

Last synced: 2 days ago

Total Commits: 1,470
Total Committers: 5
Avg Commits per committer: 294.0
Development Distribution Score (DDS): 0.272

Commits in past year: 81
Committers in past year: 3
Avg Commits per committer in past year: 27.0
Development Distribution Score (DDS) in past year: 0.198

Name	Email	Commits
Sean Kavanagh	s**9@i**k	1070
ireaml	i**8@g**m	382
Weibo	w**2@s**k	13
dependabot[bot]	4****]	4
Andrew S. Rosen	a**3@g**m	1

Issue and Pull Request metadata

Last synced: 2 days ago

Total issues: 30
Total pull requests: 79
Average time to close issues: 27 days
Average time to close pull requests: 1 day
Total issue authors: 16
Total pull request authors: 5
Average comments per issue: 3.23
Average comments per pull request: 0.62
Merged pull request: 72
Bot issues: 0
Bot pull requests: 6

Past year issues: 6
Past year pull requests: 7
Past year average time to close issues: 2 days
Past year average time to close pull requests: 5 days
Past year issue authors: 4
Past year pull request authors: 3
Past year average comments per issue: 2.17
Past year average comments per pull request: 2.86
Past year merged pull request: 5
Past year bot issues: 0
Past year bot pull requests: 4

More stats: https://issues.ecosyste.ms/repositories/lookup?url=https://github.com/SMTG-Bham/ShakeNBreak

Top Issue Authors

kavanase (9)
Walser52 (3)
zhangweiteng (3)
Andrew-S-Rosen (3)
geli7676 (1)
leeeru1987 (1)
kantaimperial (1)
ShbYu (1)
AndresOrtegaGuerrero (1)
tommyxuecong (1)
JaafarMehrez (1)
zccalgh (1)
BAN-2 (1)
lucydot (1)
ZhivkoL0326 (1)

Top Pull Request Authors

kavanase (45)
ireaml (25)
dependabot[bot] (6)
Andrew-S-Rosen (2)
hwbng (1)

Top Issue Labels

question (9)
enhancement (4)
vital (3)
bug (1)

Top Pull Request Labels

dependencies (6)
python (4)

Package metadata

Total packages: 1
Total downloads:
- pypi: 10,451 last-month
Total dependent packages: 2
Total dependent repositories: 1
Total versions: 47
Total maintainers: 2

pypi.org: shakenbreak

Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations.

Homepage: https://shakenbreak.readthedocs.io/en/latest/index.html
Documentation: https://shakenbreak.readthedocs.io/en/latest/index.html
Licenses: MIT
Latest release: 24.1.7 (published over 3 years ago)
Last Synced: 2026-06-19T23:00:44.396Z (2 days ago)
Versions: 47
Dependent Packages: 2
Dependent Repositories: 1
Downloads: 10,451 Last month
Rankings:
- Dependent packages count: 3.155%
- Downloads: 5.378%
- Stargazers count: 8.825%
- Average: 9.975%
- Forks count: 10.904%
- Dependent repos count: 21.615%
Maintainers (2)
- ireaml
- kavanase

Dependencies

.github/workflows/lint.yml actions

actions/checkout v2 composite
actions/setup-python v2 composite

.github/workflows/pip_install_test.yml actions

actions/checkout v2 composite
actions/setup-python v2 composite

.github/workflows/release.yml actions

actions/checkout v1 composite
actions/create-release v1 composite
actions/setup-python v1 composite
amitsingh-007/next-release-tag v1.0.0 composite
pypa/gh-action-pypi-publish master composite

.github/workflows/test.yml actions

actions/checkout v2 composite
actions/setup-python v2 composite
actions/upload-artifact v3 composite

docs/docs_requirements.txt pypi

ase *
click *
doped >=2.1.0
hiphive *
importlib-metadata *
matplotlib >=3.6
monty *
myst-nb *
numpy >=1.21
pandas >=1.1.0
pymatgen >2022.0.17
pymatgen-analysis-defects *
recommonmark *
seaborn *
shakenbreak *
sphinx *
sphinx-book-theme *
sphinx_click *
sphinx_design *

docs/requirements.txt pypi

CarrierCapture.jl *
ase *
click *
doped >=2.1.0
easyunfold *
hiphive *
importlib-metadata *
matplotlib *
monty *
myst-nb *
nonrad *
numpy >=1.21
pandas >=1.1.0
py-sc-fermi *
pymatgen >2022.0.17
pymatgen-analysis-defects *
seaborn *
shakenbreak *
sphinx *
sphinx-book-theme *
sphinx_click *
sphinx_design *

pyproject.toml pypi

setup.py pypi

ase *
click >8.0
doped >=2.1.0
hiphive >=1.0
importlib_metadata *
matplotlib >=3.6
monty *
numpy *
pandas >=1.1.0
pymatgen >=2022.10.22
pymatgen-analysis-defects >=2022.10.28
seaborn *

ecosyste.ms

Data

Tools

Indexes

Applications

Experiments

Summary