https://github.com/aiidateam/aiida-wannier90-workflows
A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
Science Score: 59.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 2 DOI reference(s) in README -
✓Academic publication links
Links to: arxiv.org, nature.com -
✓Committers with academic emails
3 of 12 committers (25.0%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (11.7%) to scientific vocabulary
Keywords from Contributors
materials-science
Last synced: 6 months ago
·
JSON representation
Repository
A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
Basic Info
- Host: GitHub
- Owner: aiidateam
- License: other
- Language: Python
- Default Branch: main
- Homepage: http://aiida-wannier90-workflows.readthedocs.io/
- Size: 17.4 MB
Statistics
- Stars: 20
- Watchers: 5
- Forks: 19
- Open Issues: 9
- Releases: 6
Created almost 6 years ago
· Last pushed 6 months ago
Metadata Files
Readme
License
README.md
aiida-wannier90-workflows
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Advanced AiiDA workflows for automated Wannierisation.
The protocol for automating the construction of Wannier functions is discussed in the articles listed in the Support and citations.
Installation
- Install latest release by
bash
pip install aiida-wannier90-workflows
- Or install the development version by
bash
git clone https://github.com/aiidateam/aiida-wannier90-workflows.git
cd aiida-wannier90-workflows/
pip install -e .
Examples
See the examples folder on how to use the workflows.
Support and citations
If you find this package useful, please cite the following articles
- Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, npj Computational Materials 9, 208 (2023)
- Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Automated mixing of maximally localized Wannier functions into target manifolds, npj Computational Materials 9, 206 (2023)
- Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi, Automated high-throughput Wannierisation, npj Computational Materials 6, 66 (2020)
Owner
- Name: AiiDA team
- Login: aiidateam
- Kind: organization
- Website: http://www.aiida.net
- Repositories: 63
- Profile: https://github.com/aiidateam
The development team of AiiDA
GitHub Events
Total
- Create event: 2
- Release event: 2
- Issues event: 6
- Watch event: 3
- Issue comment event: 19
- Push event: 9
- Pull request review comment event: 30
- Pull request review event: 25
- Pull request event: 21
- Fork event: 2
Last Year
- Create event: 2
- Release event: 2
- Issues event: 6
- Watch event: 3
- Issue comment event: 19
- Push event: 9
- Pull request review comment event: 30
- Pull request review event: 25
- Pull request event: 21
- Fork event: 2
Committers
Last synced: 10 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Junfeng Qiao | q****g@o****m | 319 |
| Yuhao Jiang | j****h@b****n | 34 |
| AntimoMarrazzo | a****o@e****h | 22 |
| Marnik Bercx | m****x@g****m | 11 |
| Giovanni Pizzi | g****i@e****h | 9 |
| aiida-cla-bot[bot] | 1****] | 6 |
| npaulish | 9****h | 4 |
| Chris Sewell | c****l@h****m | 3 |
| t-reents | t****1@g****m | 2 |
| Xing Wang | x****1@g****m | 1 |
| Hongyi Zhao | h****o@g****m | 1 |
| Dominik Gresch | a****s@m****m | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 18
- Total pull requests: 79
- Average time to close issues: 15 days
- Average time to close pull requests: about 1 month
- Total issue authors: 13
- Total pull request authors: 12
- Average comments per issue: 1.5
- Average comments per pull request: 1.3
- Merged pull requests: 57
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 5
- Pull requests: 23
- Average time to close issues: about 1 month
- Average time to close pull requests: 8 days
- Issue authors: 4
- Pull request authors: 4
- Average comments per issue: 0.6
- Average comments per pull request: 1.3
- Merged pull requests: 14
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- greschd (2)
- ltalirz (2)
- qiaojunfeng (2)
- ahzeeshan (2)
- npaulish (2)
- saransha-443 (1)
- sphuber (1)
- elinscott (1)
- giovannipizzi (1)
- AndresOrtegaGuerrero (1)
- pzohzs5845 (1)
- fangrh (1)
- mbercx (1)
Pull Request Authors
- qiaojunfeng (27)
- jiang-yuha0 (20)
- npaulish (14)
- mbercx (4)
- greschd (3)
- mikibonacci (2)
- superstar54 (2)
- yuta-yahagi (2)
- t-reents (2)
- hongyi-zhao (1)
- ahzeeshan (1)
- Crivella (1)
Top Labels
Issue Labels
bug (1)
Pull Request Labels
Packages
- Total packages: 2
-
Total downloads:
- pypi 2,269 last-month
-
Total dependent packages: 0
(may contain duplicates) -
Total dependent repositories: 1
(may contain duplicates) - Total versions: 9
- Total maintainers: 3
pypi.org: aiida-wannier90-workflows
Advanced AiiDA workflows for Wannier90
- Documentation: https://aiida-wannier90-workflows.readthedocs.io
- License: Free To Use But Restricted
-
Latest release: 2.5.0
published 8 months ago
Rankings
Forks count: 9.6%
Dependent packages count: 10.0%
Downloads: 11.0%
Average: 14.2%
Stargazers count: 18.5%
Dependent repos count: 21.7%
Maintainers (3)
Last synced:
6 months ago
conda-forge.org: aiida-wannier90_workflows
- Homepage: https://github.com/aiidateam/aiida-wannier90-workflows
- License: MIT
-
Latest release: 1.0.2
published over 3 years ago
Rankings
Dependent repos count: 34.0%
Forks count: 40.9%
Average: 45.8%
Dependent packages count: 51.2%
Stargazers count: 57.0%
Last synced:
6 months ago
Dependencies
docs/requirements_for_rtd.txt
pypi
- aiida_core >=1.0.0,<2.0.0
- setuptools >34
.github/workflows/ci.yml
actions
- actions/cache v2 composite
- actions/checkout v2 composite
- actions/setup-python v2 composite
- codecov/codecov-action v2 composite
- postgres 10 docker
- rabbitmq latest docker
pyproject.toml
pypi
- aiida-core >=2.0,<3
- aiida-pseudo >=0.6
- aiida-quantumespresso >=4.4
- aiida-wannier90 >=2.1
- click >=8.0
- colorama *
.github/workflows/cla.yml
actions
- contributor-assistant/github-action v2.4.0 composite