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phono3py

A simulation package of phonon-phonon interaction related properties

https://github.com/phonopy/phono3py

Science Score: 36.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    1 of 13 committers (7.7%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (11.2%) to scientific vocabulary

Keywords from Contributors

computational-chemistry molecular-dynamics solid-state-physics materials-science chemistry materials ase physics density-functional-theory energy-system-model
Last synced: 10 months ago · JSON representation

Repository

A simulation package of phonon-phonon interaction related properties

Basic Info
Statistics
  • Stars: 143
  • Watchers: 10
  • Forks: 63
  • Open Issues: 6
  • Releases: 0
Created over 10 years ago · Last pushed 10 months ago
Metadata Files
Readme License

README.md

Version Badge Downloads Badge PyPI version PyPI codecov

phono3py

A simulation package of phonon-phonon interaction related properties mainly written in python. Phono3py user documentation is found at http://phonopy.github.io/phono3py/.

Mailing list for questions

Usual phono3py questions should be sent to phonopy mailing list (https://sourceforge.net/p/phonopy/mailman/).

Dependency

See requirements.txt. Optionally symfc and scipy are required for using additional features.

Development

The development of phono3py is managed on the develop branch of github phono3py repository.

  • Github issues is the place to discuss about phono3py issues.
  • Github pull request is the place to request merging source code.
  • Formatting rules are found in pyproject.toml.
  • Not strictly, but VSCode's settings.json may be written like below

json "ruff.lint.args": [ "--config=${workspaceFolder}/pyproject.toml", ], "[python]": { "editor.defaultFormatter": "charliermarsh.ruff", "editor.codeActionsOnSave": { "source.organizeImports": "explicit" } },

  • Use of pre-commit (https://pre-commit.com/) is encouraged.
    • Installed by pip install pre-commit, conda install pre_commit or see https://pre-commit.com/#install.
    • pre-commit hook is installed by pre-commit install.
    • pre-commit hook is run by pre-commit run --all-files.

Documentation

Phono3py user documentation is written using python sphinx. The source files are stored in doc directory. Please see how to write the documentation at doc/README.md.

How to run tests

Tests are written using pytest. To run tests, pytest has to be installed. The tests can be run by

bash % pytest

Owner

  • Name: phonopy
  • Login: phonopy
  • Kind: organization

GitHub Events

Total
  • Create event: 176
  • Issues event: 24
  • Watch event: 18
  • Delete event: 145
  • Member event: 1
  • Issue comment event: 74
  • Push event: 342
  • Pull request review event: 7
  • Pull request review comment event: 8
  • Pull request event: 223
  • Fork event: 12
Last Year
  • Create event: 176
  • Issues event: 24
  • Watch event: 18
  • Delete event: 145
  • Member event: 1
  • Issue comment event: 74
  • Push event: 342
  • Pull request review event: 7
  • Pull request review comment event: 8
  • Pull request event: 223
  • Fork event: 12

Committers

Last synced: over 2 years ago

All Time
  • Total Commits: 1,445
  • Total Committers: 13
  • Avg Commits per committer: 111.154
  • Development Distribution Score (DDS): 0.048
Past Year
  • Commits: 126
  • Committers: 3
  • Avg Commits per committer: 42.0
  • Development Distribution Score (DDS): 0.19
Top Committers
Name Email Commits
Atsushi Togo a****o@g****m 1,376
pre-commit-ci[bot] 6****] 43
Antti Karttunen a****n@i****i 9
Michele Simoncelli m****i@g****m 6
Jan Janssen j****n 3
togo t****o@b****l 1
Florian Knoop k****p@f****e 1
Florian Knoop f****p@g****e 1
togo t****o@x****p 1
Nick Papior n****r@g****m 1
togo t****o@p****b 1
Atsushi Togo t****o@t****b 1
Bonan Zhu 3****n 1
Committer Domains (Top 20 + Academic)
timac.tanaka.lab: 1 pbook.tanaka.lab: 1 xmac.nims.go.jp: 1 gmx.de: 1 fhi-berlin.mpg.de: 1 iki.fi: 1

Issues and Pull Requests

Last synced: 10 months ago

All Time
  • Total issues: 21
  • Total pull requests: 268
  • Average time to close issues: 1 day
  • Average time to close pull requests: 1 day
  • Total issue authors: 19
  • Total pull request authors: 5
  • Average comments per issue: 2.86
  • Average comments per pull request: 0.55
  • Merged pull requests: 241
  • Bot issues: 1
  • Bot pull requests: 86
Past Year
  • Issues: 9
  • Pull requests: 88
  • Average time to close issues: about 4 hours
  • Average time to close pull requests: about 9 hours
  • Issue authors: 9
  • Pull request authors: 4
  • Average comments per issue: 0.44
  • Average comments per pull request: 0.07
  • Merged pull requests: 70
  • Bot issues: 1
  • Bot pull requests: 31
View more stats
Top Authors
Issue Authors
  • ccoulombe (2)
  • pre-commit-ci[bot] (2)
  • akentphonon (2)
  • SergeevGregory (2)
  • rfhari (2)
  • weixie4 (1)
  • xiangpan2017 (1)
  • sinazadeh (1)
  • 1997sankha (1)
  • JTaozhang (1)
  • tpchuckles (1)
  • constance671 (1)
  • LecrisUT (1)
  • janosh (1)
  • sidudungbeban (1)
Pull Request Authors
  • atztogo (237)
  • pre-commit-ci[bot] (112)
  • MSimoncelli (10)
  • SergeevGregory (2)
  • janosh (2)
  • ladyteam (1)
  • LecrisUT (1)
Top Labels
Issue Labels
Pull Request Labels

Packages

  • Total packages: 2
  • Total downloads:
    • pypi 277,732 last-month
  • Total dependent packages: 1
    (may contain duplicates)
  • Total dependent repositories: 1
    (may contain duplicates)
  • Total versions: 192
  • Total maintainers: 1
pypi.org: phono3py

This is the phono3py module.

  • Versions: 177
  • Dependent Packages: 1
  • Dependent Repositories: 1
  • Downloads: 277,732 Last month
Rankings
Dependent packages count: 4.7%
Forks count: 5.8%
Stargazers count: 7.1%
Downloads: 8.4%
Average: 9.6%
Dependent repos count: 21.7%
Maintainers (1)
atztogo
Last synced: 10 months ago
conda-forge.org: phono3py

This software calculates phonon-phonon interaction and related properties using the supercell approach.

  • Versions: 15
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Forks count: 24.2%
Stargazers count: 32.6%
Dependent repos count: 34.0%
Average: 35.5%
Dependent packages count: 51.2%
Last synced: 10 months ago

Dependencies

.github/workflows/phono3py-pytest-conda-mkl.yml actions
  • actions/checkout v2 composite
  • codecov/codecov-action v1 composite
  • conda-incubator/setup-miniconda v2 composite
.github/workflows/phono3py-pytest-conda.yml actions
  • actions/checkout v2 composite
  • codecov/codecov-action v1 composite
  • conda-incubator/setup-miniconda v2 composite
.github/workflows/publish-gh-pages.yml actions
  • actions/checkout v2 composite
  • conda-incubator/setup-miniconda v2 composite
  • peaceiris/actions-gh-pages v3 composite
.github/workflows/publish-to-test-pypi.yml actions
  • actions/checkout v2 composite
  • conda-incubator/setup-miniconda v2 composite
  • pypa/gh-action-pypi-publish release/v1 composite
requirements.txt pypi
  • PyYAML *
  • h5py *
  • matplotlib >=2.2.2
  • numpy >=1.15.0
  • phonopy >=2.17,<2.18
setup.py pypi
  • PyYAML *
  • h5py *
  • matplotlib >=2.2.2
  • numpy >=1.15.0
  • phonopy >=2.17,<2.18
  • scipy *
  • spglib *
pyproject.toml pypi