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The code, which is hosted on GitHub, is tested using various continuous integration services for its validity.
This repository is created and maintained by @singularitti, and contributions are highly welcome.
QuantumESPRESSOBase.jl
declares
basic data types and methods for manipulating crystal structures, generating input files for
Quantum ESPRESSO, error checking before running, etc.
It is written purely in the language Julia.
Please cite this package 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:
@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.
The code is hosted on GitHub, with some continuous integration services to test its validity.
This repository is created and maintained by @singularitti. You are very welcome to contribute.
The package can be installed with the Julia package manager.
From the Julia REPL, type ]
to enter
the Pkg mode and run:
pkg> add QuantumESPRESSOBase
Or, equivalently, via Pkg.jl
:
julia> import Pkg; Pkg.add("QuantumESPRESSOBase")
- [STABLE][docs-stable-url] — documentation of the most recently tagged version.
- [DEV][docs-dev-url] — documentation of the in-development version.
The package is developed for and tested against Julia v1.6
and above on Linux, macOS, and
Windows.
You can post usage questions on our discussion page.
We welcome contributions, feature requests, and suggestions. If you encounter any problems, please open an issue. The Contributing page has a few guidelines that should be followed when opening pull requests and contributing code.