Getting Started

Installation

Julia

First install Julia, you can,

download official release from https://julialang.org/downloads/
or use juliaup which can better handle multiple Julia versions

Tip

Quick notes for installing juliaup, on Linux or macOS:

curl -fsSL https://install.julialang.org | sh
juliaup add release

Wannier.jl

From Julia package manager

Install with the Julia package manager Pkg, just like any other registered Julia package:

pkg> add Wannier  # Press ']' to enter the Pkg REPL mode.

julia> using Pkg; Pkg.add("Wannier")

This is the recommended way to install Wannier.jl for end users.

From GitHub

git clone https://github.com/qiaojunfeng/Wannier.jl.git
cd Wannier.jl
julia --project=. -e 'using Pkg; Pkg.update(); Pkg.resolve(); Pkg.instantiate()'

From tarball

tar xvf Wannier.jl.tgz
cd Wannier.jl
julia --project=. -e 'using Pkg; Pkg.update(); Pkg.resolve(); Pkg.instantiate()'

Tip

If you install with Pkg, then start Julia REPL just with julia; if you install with git or tarball, then start with julia --project=PATH_OF_Wannier.jl.

Command-line interface

Additionally, there is a command-line interface (CLI)

cd Wannier.jl
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:

$ wannier -h


  wannier v0.1.0

Julia package for Wannier functions.

Usage

  wannier <command>
...

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

using Wannier

model = read_w90("silicon")
U = max_localize(model)
write_amn("silicon.amn", U)

For a much more detailed usage, please refer to the API documentation and the source code of each function.

Development

The repo is hosted at https://github.com/qiaojunfeng/Wannier.jl

To reduce the startup latency of the Wannier.jl package, and to allow smoother user/development experience, some of the functionality are implemented inside standalone packages:

The input/output functions are inside WannierIO.jl repo, and its documentation at io.wannierjl.org
The plotting related code is inside WannierPlots.jl repo, and its documentation at plots.wannierjl.org

Pre-commit

To ensure uniform code style, we use pre-commit, which auto check and fix code style before each git commit. Install the hooks with

cd Wannier.jl
pre-commit install

Tests

Run tests with

cd Wannier.jl
julia --project=.  # start REPL
]                  # activate Pkg mode
test               # run tests