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"Express" is a extensible, high-performance workflow framework designed to automateab initiocalculations in the field of materials science. This framework includes rigorously testedworkflow templates for tasks such as structure optimization, equation of state (EOS)fitting, phonon spectrum (lattice dynamics) computation, and thermodynamic propertycalculation within the quasi-harmonic approximation (QHA) framework. Express is structuredwith modularity in mind, enabling the reuse of its components across diverse applicationsand facilitating the development of customized workflows.

The code ishosted 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.

Pleasecite this package as:

Q. Zhang, C. Gu, J. Zhuang et al.,express: extensible, high-level workflows for swifterab 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 anarXiv prepint.

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 Express

Or, equivalently, via thePkg API:

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

• STABLE —documentation of the most recently tagged version.
• DEV —documentation of the in-development version.

Here is a video introduction to this code:

The package is tested against, and being developed for, Julia1.6 and above on Linux,macOS, and Windows.

You are welcome to post usage questions onour discussion page.

Contributions are very welcome, as are feature requests and suggestions. Please open anissue if you encounter any problems. TheContributing page hasguidelines that should be followed when opening pull requests and contributing code.