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https://github.com/mineralscloud/quantumespresso.jl
This package could handle the interaction with Quantum ESPRESSO software
https://github.com/mineralscloud/quantumespresso.jl
abinitio-simulations condensed-matter-physics julia-package materials-science quantum-espresso wrapper-library
Last synced: about 1 month ago
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This package could handle the interaction with Quantum ESPRESSO software
- Host: GitHub
- URL: https://github.com/mineralscloud/quantumespresso.jl
- Owner: MineralsCloud
- License: mit
- Created: 2019-07-11T17:52:24.000Z (over 5 years ago)
- Default Branch: main
- Last Pushed: 2024-11-17T00:18:02.000Z (about 2 months ago)
- Last Synced: 2024-11-29T02:24:01.048Z (about 1 month ago)
- Topics: abinitio-simulations, condensed-matter-physics, julia-package, materials-science, quantum-espresso, wrapper-library
- Language: Julia
- Homepage:
- Size: 1.04 MB
- Stars: 2
- Watchers: 3
- Forks: 0
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
- License: LICENSE
- Code of conduct: CODE_OF_CONDUCT.md
Awesome Lists containing this project
README
# QuantumESPRESSO
| **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/QuantumESPRESSO.jl/stable
[docs-dev-img]: https://img.shields.io/badge/docs-dev-blue.svg
[docs-dev-url]: https://MineralsCloud.github.io/QuantumESPRESSO.jl/dev
[gha-img]: https://github.com/MineralsCloud/QuantumESPRESSO.jl/workflows/CI/badge.svg
[gha-url]: https://github.com/MineralsCloud/QuantumESPRESSO.jl/actions
[appveyor-img]: https://ci.appveyor.com/api/projects/status/github/MineralsCloud/QuantumESPRESSO.jl?svg=true
[appveyor-url]: https://ci.appveyor.com/project/singularitti/QuantumESPRESSO-jl
[cirrus-img]: https://api.cirrus-ci.com/github/MineralsCloud/QuantumESPRESSO.jl.svg
[cirrus-url]: https://cirrus-ci.com/github/MineralsCloud/QuantumESPRESSO.jl
[gitlab-img]: https://gitlab.com/singularitti/QuantumESPRESSO.jl/badges/main/pipeline.svg
[gitlab-url]: https://gitlab.com/singularitti/QuantumESPRESSO.jl/-/pipelines
[codecov-img]: https://codecov.io/gh/MineralsCloud/QuantumESPRESSO.jl/branch/main/graph/badge.svg
[codecov-url]: https://codecov.io/gh/MineralsCloud/QuantumESPRESSO.jl
[license-img]: https://img.shields.io/github/license/MineralsCloud/QuantumESPRESSO.jl
[license-url]: https://github.com/MineralsCloud/QuantumESPRESSO.jl/blob/main/LICENSE
[style-img]: https://img.shields.io/badge/code%20style-blue-4495d1.svg
[style-url]: https://github.com/invenia/BlueStyle
QuantumESPRESSO.jl is simply a wrapper of the types, methods, and commands defined in
[QuantumESPRESSOBase.jl](https://github.com/MineralsCloud/QuantumESPRESSOBase.jl),
[QuantumESPRESSOParser.jl](https://github.com/MineralsCloud/QuantumESPRESSOParser.jl),
[QuantumESPRESSOFormatter.jl](https://github.com/MineralsCloud/QuantumESPRESSOFormatter.jl),
and [QuantumESPRESSOCommands.jl](https://github.com/MineralsCloud/QuantumESPRESSOCommands.jl)
under a common namespace.
The code is [hosted on GitHub](https://github.com/MineralsCloud/QuantumESPRESSO.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.
## 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 QuantumESPRESSO
```
Or, equivalently, via the [`Pkg` API](https://pkgdocs.julialang.org/v1/getting-started/):
```julia
julia> import Pkg; Pkg.add("QuantumESPRESSO")
```
## 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
You are welcome to post usage questions 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
guidelines that should be followed when opening pull requests and contributing code.
[discussions-url]: https://github.com/MineralsCloud/QuantumESPRESSO.jl/discussions
[issues-url]: https://github.com/MineralsCloud/QuantumESPRESSO.jl/issues