Science Score: 44.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
✓CITATION.cff file
Found 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
-
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (17.4%) to scientific vocabulary
Keywords
Keywords from Contributors
Repository
A playground for Wannier functions
Basic Info
- Host: GitHub
- Owner: qiaojunfeng
- License: other
- Language: Julia
- Default Branch: main
- Homepage: https://wannierjl.org/
- Size: 7.6 MB
Statistics
- Stars: 37
- Watchers: 7
- Forks: 11
- Open Issues: 15
- Releases: 6
Topics
Metadata Files
README.md
Wannier.jl
A playground for experimentation with Wannier functions (WFs).
Features
Wannierization
- maximal localization for isolated bands, e.g. insulators
- disentanglement for entangled bands, e.g. metal
- parallel transport gauge
- split valence and conduction WFs
- automated initial projection for valence or conduction WFs
- constrain WF center
Interpolation of operators, e.g. band structure
Real space WFs
- output
xsforcubefile - evaluate operators in real space
- output
Installation
Install with the Julia package manager Pkg, just like any other registered Julia package:
jl
pkg> add Wannier # Press ']' to enter the Pkg REPL mode.
or
jl
julia> using Pkg; Pkg.add("Wannier")
CLI
Additionally, there is a command line interface
bash
julia --project deps/build.jl install # install CLI
The executable will be installed in ~/.julia/bin/wannier.
After appending ~/.julia/bin to your $PATH, you can use the CLI as follows:
```bash $ wannier -h
wannier v0.1.0
Julia package for Wannier functions.
Usage
wannier
Note since julia needs precompilation of the code, there will be some delay when running the CLI.
Usage
For example, running a maximal localization can be easily achieved by
```jl using Wannier
model = readw90("silicon") U = maxlocalize(model) write_amn("silicon.amn", U) ```
For a much more detailed overview, please see the User Guide documentation.
Development
- clone repo:
git clone https://github.com/qiaojunfeng/Wannier.jl - install pre-commit:
pre-commit install - test:
bash
julia --project=. # start REPL
] # activate Pkg mode
test # run tests
Documentation
The docs are maintained in a dedicated repo WannierDocs.jl.
This allows us to add large tutorial files (e.g. amn, mmn) without bloating the main repo.
Furthermore, it also contains the docs for another two packages:
- WannierIO.jl for reading and writing files
- WannierPlots.jl for plotting band structure, etc.
Contributing
The code initially started with Antoine Levitt's repo wannier, and went through a series of refactorization, bug fixes, and feature additions.
This is a research code mainly for development and testing. Issues and pull requests are welcome!
Citation (CITATION.cff)
# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!
cff-version: 1.2.0
title: Wannier.jl
message: >-
If you use this software, please cite it using the
metadata from this file.
type: software
authors:
- given-names: Junfeng
family-names: Qiao
email: qiaojunfeng@outlook.com
affiliation: École polytechnique fédérale de Lausanne
orcid: 'https://orcid.org/0000-0003-3728-0109'
repository-code: 'https://github.com/qiaojunfeng/Wannier.jl'
abstract: Julia package for Wannier functions
keywords:
- Wannier functions
- Julia
license: MIT
GitHub Events
Total
- Issues event: 2
- Watch event: 7
- Delete event: 2
- Issue comment event: 6
- Push event: 25
- Pull request event: 4
- Fork event: 4
- Create event: 4
Last Year
- Issues event: 2
- Watch event: 7
- Delete event: 2
- Issue comment event: 6
- Push event: 25
- Pull request event: 4
- Fork event: 4
- Create event: 4
Committers
Last synced: about 1 year ago
Top Committers
| Name | Commits | |
|---|---|---|
| Junfeng Qiao | q****g@o****m | 349 |
| Louis Ponet | l****t@g****m | 23 |
| Antoine Levitt | a****t@g****m | 17 |
| CompatHelper Julia | c****y@j****g | 17 |
| github-actions[bot] | 4****] | 9 |
| Szymon Błazucki | 6****i | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 7 months ago
All Time
- Total issues: 21
- Total pull requests: 35
- Average time to close issues: about 1 month
- Average time to close pull requests: 11 days
- Total issue authors: 12
- Total pull request authors: 8
- Average comments per issue: 1.95
- Average comments per pull request: 0.34
- Merged pull requests: 30
- Bot issues: 0
- Bot pull requests: 15
Past Year
- Issues: 2
- Pull requests: 6
- Average time to close issues: 10 days
- Average time to close pull requests: 2 days
- Issue authors: 2
- Pull request authors: 5
- Average comments per issue: 4.0
- Average comments per pull request: 1.17
- Merged pull requests: 2
- Bot issues: 0
- Bot pull requests: 1
Top Authors
Issue Authors
- qiaojunfeng (7)
- Technici4n (2)
- elinscott (1)
- ELallinec (1)
- chillenb (1)
- niklasschmitz (1)
- simonganne01 (1)
- shahid-sattar (1)
- JuliaTagBot (1)
- ryotaono10 (1)
Pull Request Authors
- github-actions[bot] (16)
- qiaojunfeng (14)
- louisponet (3)
- rashidrafeek (2)
- liborsold (2)
- Technici4n (1)
- SzymonBlazucki (1)
- jaemolihm (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
-
Total downloads:
- julia 14 total
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 4
juliahub.com: Wannier
A playground for Wannier functions
- Homepage: https://wannierjl.org/
- Documentation: https://docs.juliahub.com/General/Wannier/stable/
- License: MIT
-
Latest release: 0.3.4
published over 1 year ago