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https://github.com/MineralsCloud/QuantumESPRESSOBase.jl
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
https://github.com/MineralsCloud/QuantumESPRESSOBase.jl
ab-initio-simulations julia-package materials-science physics quantum-espresso
Last synced: 4 months ago
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Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
- Host: GitHub
- URL: https://github.com/MineralsCloud/QuantumESPRESSOBase.jl
- Owner: MineralsCloud
- License: mit
- Created: 2019-07-30T06:01:52.000Z (almost 5 years ago)
- Default Branch: main
- Last Pushed: 2024-03-04T14:59:05.000Z (4 months ago)
- Last Synced: 2024-03-07T00:02:40.013Z (4 months ago)
- Topics: ab-initio-simulations, julia-package, materials-science, physics, quantum-espresso
- Language: Julia
- Homepage: https://mineralscloud.github.io/QuantumESPRESSOBase.jl/
- Size: 1.91 MB
- Stars: 13
- Watchers: 2
- Forks: 0
- Open Issues: 2
-
Metadata Files:
- Readme: README.md
- License: LICENSE
- Citation: CITATION.bib
Lists
- awesome-qc-programs - QuantumESPRESSOBase.jl - tools](https://github.com/aiidateam/qe-tools) (toolchain/workflow)
README
# QuantumESPRESSOBase
| **Documentation** | [](https://MineralsCloud.github.io/QuantumESPRESSOBase.jl/stable/) [](https://MineralsCloud.github.io/QuantumESPRESSOBase.jl/dev/) |
| :---------------: | :--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
| **Build Status** | [](https://github.com/MineralsCloud/QuantumESPRESSOBase.jl/actions/workflows/CI.yml?query=branch%3Amain) [](https://ci.appveyor.com/project/MineralsCloud/QuantumESPRESSOBase-jl)[](https://cirrus-ci.com/github/MineralsCloud/QuantumESPRESSOBase.jl) |
| **Coverage** | [](https://github.com/MineralsCloud/QuantumESPRESSOBase.jl/commits/main) [](https://codecov.io/gh/MineralsCloud/QuantumESPRESSOBase.jl) |
| **Others** | [](https://github.com/invenia/BlueStyle) [](https://github.com/MineralsCloud/QuantumESPRESSOBase.jl/blob/main/LICENSE) [](https://pkgs.genieframework.com?packages=QuantumESPRESSOBase) |
The code, which is [hosted on GitHub](https://github.com/MineralsCloud/QuantumESPRESSOBase.jl), is tested
using various continuous integration services for its validity.
This repository is created and maintained by
[@singularitti](https://github.com/singularitti), and contributions are highly welcome.
## Package features
[`QuantumESPRESSOBase.jl`](https://github.com/MineralsCloud/QuantumESPRESSOBase.jl) declares
basic data types and methods for manipulating crystal structures, generating input files for
[Quantum ESPRESSO](https://www.quantum-espresso.org/), error checking before running, etc.
It is written purely in the language [Julia](https://julialang.org/).
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).
The code is [hosted on GitHub](https://github.com/MineralsCloud/QuantumESPRESSOBase.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](https://docs.julialang.org/en/v1/stdlib/REPL/), type `]` to enter
the [Pkg mode](https://docs.julialang.org/en/v1/stdlib/REPL/#Pkg-mode) and run:
```julia-repl
pkg> add QuantumESPRESSOBase
```
Or, equivalently, via [`Pkg.jl`](https://pkgdocs.julialang.org/v1/):
```julia
julia> import Pkg; Pkg.add("QuantumESPRESSOBase")
```
## 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 developed for and tested against Julia `v1.6` and above on Linux, macOS, and
Windows.
## Questions and contributions
You can post usage questions on
[our discussion page](https://github.com/MineralsCloud/QuantumESPRESSOBase.jl/discussions).
We welcome contributions, feature requests, and suggestions. If you encounter any problems,
please open an [issue](https://github.com/MineralsCloud/QuantumESPRESSOBase.jl/issues).
The [Contributing](@ref) page has
a few guidelines that should be followed when opening pull requests and contributing code.
## Stargazers over time
[](https://starchart.cc/MineralsCloud/QuantumESPRESSOBase.jl)