Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
Author MineralsCloud
14 Stars
Updated Last
1 Year Ago
Started In
July 2019


Documentation Build Status Others
Stable Dev Build Status Build Status Build Status pipeline status Coverage GitHub license Code Style: Blue

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:

  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 REPL mode and run:

pkg> add QuantumESPRESSOBase

Or, equivalently, via the Pkg API:

julia> import Pkg; Pkg.add("QuantumESPRESSOBase")


  • STABLEdocumentation of the most recently tagged version.
  • DEVdocumentation 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.

Contributions are very welcome, as are feature requests and suggestions. Please open an issue if you encounter any problems. The Contributing page has guidelines that should be followed when opening pull requests and contributing code.

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