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https://github.com/mineralscloud/expresscommands.jl
The command-line interface of Express.jl
https://github.com/mineralscloud/expresscommands.jl
ab-initio-simulations cli command-line-tool julia-package quantum-espresso workflows
Last synced: about 1 month ago
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The command-line interface of Express.jl
- Host: GitHub
- URL: https://github.com/mineralscloud/expresscommands.jl
- Owner: MineralsCloud
- License: mit
- Created: 2020-12-15T04:20:44.000Z (about 4 years ago)
- Default Branch: main
- Last Pushed: 2024-11-15T02:49:17.000Z (about 2 months ago)
- Last Synced: 2024-11-18T03:12:09.912Z (about 2 months ago)
- Topics: ab-initio-simulations, cli, command-line-tool, julia-package, quantum-espresso, workflows
- Language: Julia
- Homepage:
- Size: 592 KB
- Stars: 0
- Watchers: 3
- Forks: 0
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
- License: LICENSE
- Citation: CITATION.cff
Awesome Lists containing this project
README
# ExpressCommands
| **Documentation** | **Build Status** | **Others** |
| :--------------------------------------------------------------------------------: | :--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------: | :---------------------------------------------------------------------------------------: |
| [![Stable][docs-stable-img]][docs-stable-url] [![Dev][docs-dev-img]][docs-dev-url] | [![Build Status][gha-img]][gha-url] [![Build Status][appveyor-img]][appveyor-url] [![Build Status][cirrus-img]][cirrus-url] [![pipeline status][gitlab-img]][gitlab-url] [![Coverage][codecov-img]][codecov-url] | [![GitHub license][license-img]][license-url] [![Code Style: Blue][style-img]][style-url] |
[docs-stable-img]: https://img.shields.io/badge/docs-stable-blue.svg
[docs-stable-url]: https://MineralsCloud.github.io/ExpressCommands.jl/stable
[docs-dev-img]: https://img.shields.io/badge/docs-dev-blue.svg
[docs-dev-url]: https://MineralsCloud.github.io/ExpressCommands.jl/dev
[gha-img]: https://github.com/MineralsCloud/ExpressCommands.jl/workflows/CI/badge.svg
[gha-url]: https://github.com/MineralsCloud/ExpressCommands.jl/actions
[appveyor-img]: https://ci.appveyor.com/api/projects/status/github/MineralsCloud/ExpressCommands.jl?svg=true
[appveyor-url]: https://ci.appveyor.com/project/singularitti/ExpressCommands-jl
[cirrus-img]: https://api.cirrus-ci.com/github/MineralsCloud/ExpressCommands.jl.svg
[cirrus-url]: https://cirrus-ci.com/github/MineralsCloud/ExpressCommands.jl
[gitlab-img]: https://gitlab.com/singularitti/ExpressCommands.jl/badges/main/pipeline.svg
[gitlab-url]: https://gitlab.com/singularitti/ExpressCommands.jl/-/pipelines
[codecov-img]: https://codecov.io/gh/MineralsCloud/ExpressCommands.jl/branch/main/graph/badge.svg
[codecov-url]: https://codecov.io/gh/MineralsCloud/ExpressCommands.jl
[license-img]: https://img.shields.io/github/license/MineralsCloud/ExpressCommands.jl
[license-url]: https://github.com/MineralsCloud/ExpressCommands.jl/blob/main/LICENSE
[style-img]: https://img.shields.io/badge/code%20style-blue-4495d1.svg
[style-url]: https://github.com/invenia/BlueStyle
The code is [hosted on GitHub](https://github.com/MineralsCloud/ExpressCommands.jl),
with some continuous integration services to test its validity.
This repository is created and maintained by [@singularitti](https://github.com/singularitti).
You are very welcome to contribute.
Please [cite this package](https://doi.org/10.1016/j.cpc.2022.108515) as:
Q. Zhang, C. Gu, J. Zhuang et al., `express`: extensible, high-level workflows for swifter *ab initio* materials modeling, *Computer Physics Communications*, 108515, doi: https://doi.org/10.1016/j.cpc.2022.108515.
The BibTeX format is:
```bibtex
@article{ZHANG2022108515,
title = {express: extensible, high-level workflows for swifter ab initio materials modeling},
journal = {Computer Physics Communications},
pages = {108515},
year = {2022},
issn = {0010-4655},
doi = {https://doi.org/10.1016/j.cpc.2022.108515},
url = {https://www.sciencedirect.com/science/article/pii/S001046552200234X},
author = {Qi Zhang and Chaoxuan Gu and Jingyi Zhuang and Renata M. Wentzcovitch},
keywords = {automation, workflow, high-level, high-throughput, data lineage}
}
```
We also have an [arXiv prepint](https://arxiv.org/abs/2109.11724).
## Installation
The package can be installed with the Julia package manager.
From the Julia REPL, type `]` to enter the Pkg REPL mode and run:
```
pkg> add ExpressCommands
```
Or, equivalently, via the [`Pkg` API](https://pkgdocs.julialang.org/v1/getting-started/):
```julia
julia> import Pkg; Pkg.add("ExpressCommands")
```
## Command Line Interface
Add `~/.julia/bin` to your `PATH` to enable command line interface. Or run
`ExpressCommands.comonicon_install_path()` to install everything automatically.
Sometimes, you won't trigger the package `build` of Julia. You can install the command line interface
manually via `ExpressCommands.comonicon_install()`.
### Completions
If you are using ZSH, you can enable the auto-completion by `ExpressCommands.comonicon_install_path()`. Or add the `FPATH`
to your `.zshrc`
```sh
export FPATH="$HOME/.julia/completions:$FPATH"
```
if you do not have [oh-my-zsh](https://github.com/ohmyzsh/ohmyzsh) installed, you need to add
```sh
autoload -Uz compinit && compinit
```
to your `.zshrc` as well.
## Documentation
- [**STABLE**][docs-stable-url] — **documentation of the most recently tagged version.**
- [**DEV**][docs-dev-url] — _documentation of the in-development version._
## Project status
The package is tested against, and being developed for, Julia `1.6` and above on Linux,
macOS, and Windows.
## Questions and contributions
Usage questions can be posted on [our discussion page][discussions-url].
Contributions are very welcome, as are feature requests and suggestions. Please open an
[issue][issues-url] if you encounter any problems. The [contributing](@ref) page has
a few guidelines that should be followed when opening pull requests and contributing code.
[discussions-url]: https://github.com/MineralsCloud/ExpressCommands.jl/discussions
[issues-url]: https://github.com/MineralsCloud/ExpressCommands.jl/issues