QuantumESPRESSOBase
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
Science Score: 77.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 6 DOI reference(s) in README -
✓Academic publication links
Links to: arxiv.org, sciencedirect.com -
✓Committers with academic emails
1 of 10 committers (10.0%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (10.9%) to scientific vocabulary
Keywords
Keywords from Contributors
Repository
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
Basic Info
- Host: GitHub
- Owner: MineralsCloud
- License: mit
- Language: Julia
- Default Branch: main
- Homepage: https://mineralscloud.github.io/QuantumESPRESSOBase.jl/
- Size: 1.94 MB
Statistics
- Stars: 14
- Watchers: 1
- Forks: 0
- Open Issues: 2
- Releases: 37
Topics
Metadata Files
README.md
QuantumESPRESSOBase
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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.
Package features
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:
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.
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.
Installation
The package can be installed with the Julia package manager.
From the Julia REPL, type ] to enter
the Pkg mode and run:
julia-repl
pkg> add QuantumESPRESSOBase
Or, equivalently, via Pkg.jl:
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.
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.
Stargazers over time
Owner
- Name: Minerals Cloud
- Login: MineralsCloud
- Kind: organization
- Email: mineralscloudcu@gmail.com
- Location: Columbia University, New York, NY, USA
- Website: https://mineralscloud.github.io/
- Twitter: MineralsCloud
- Repositories: 39
- Profile: https://github.com/MineralsCloud
Investigates minerals in the cloud
Citation (CITATION.bib)
@article{ZHANG2023108515,
title = {express: Extensible, high-level workflows for swifter ab initio materials modeling},
journal = {Computer Physics Communications},
volume = {282},
pages = {108515},
year = {2023},
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},
abstract = {In this work, we introduce an open-source Julia project, express, an extensible, lightweight, high-throughput, high-level workflow framework that aims to automate ab initio calculations for the materials science community. express is shipped with well-tested workflow templates, including structure optimization, equation of state (EOS) fitting, phonon spectrum (lattice dynamics) calculation, and thermodynamic property calculation in the framework of the quasi-harmonic approximation (QHA). It is designed to be highly modularized so that its components can be reused across various occasions, and customized workflows can be built on top of that. Users can also track the status of workflows in real-time, and rerun failed jobs thanks to the data lineage feature express provides. Two working examples, i.e., all workflows applied to lime and akimotoite, are also presented in the code and this paper.
Program summary
Program Title: express CPC Library link to program files: https://doi.org/10.17632/bbzzrxsm4b.1 Developer's repository link: https://github.com/MineralsCloud/Express.jl Licensing provisions: GNU General Public License v3.0 Programming language: Julia Nature of problem: High-performance ab initio calculation is gaining more and more popularity when investigating the physical and chemical properties of materials in the scientific community. There are several ab initio programs in the market, but they are often not user-friendly to new users because of their intrinsic complexity. Even for familiar users, dealing with daily preparation and post-analysis could be trivial and fallible. Therefore, plenty of workflow frameworks have been developed to solve this problem. However, most of them cannot meet our expectations for several reasons. They are either too complex to read and modify, or too heavy for simple tasks. Plus, they put little focus on addressing the real pain points of everyday calculations, such as data preparation and output parsing. Solution method: We developed a workflow framework that can simplify this process, i.e., most of the mundane work can be replaced by writing a few lines of configurations. We also automated the three most-used work procedures into configurable workflows: equations of state fitting (structural optimization), phonon spectrum calculation, and thermodynamics calculation.}
}
GitHub Events
Total
- Watch event: 1
- Delete event: 5
- Issue comment event: 2
- Push event: 5
- Pull request event: 9
- Create event: 3
Last Year
- Watch event: 1
- Delete event: 5
- Issue comment event: 2
- Push event: 5
- Pull request event: 9
- Create event: 3
Committers
Last synced: almost 3 years ago
All Time
- Total Commits: 1,590
- Total Committers: 10
- Avg Commits per committer: 159.0
- Development Distribution Score (DDS): 0.174
Top Committers
| Name | Commits | |
|---|---|---|
| Qi Zhang | s****i@o****m | 1,313 |
| Reno | 2****i@u****m | 185 |
| github-actions[bot] | 4****]@u****m | 40 |
| CompatHelper Julia | c****y@j****g | 18 |
| wjy | 1****2@1****m | 13 |
| dependabot[bot] | 4****]@u****m | 11 |
| wjy | j****9@c****u | 6 |
| singularitti | s****i@u****m | 2 |
| Restyled.io | c****s@r****o | 1 |
| Navid C. Constantinou | n****y@u****m | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 4
- Total pull requests: 140
- Average time to close issues: 6 months
- Average time to close pull requests: 9 days
- Total issue authors: 3
- Total pull request authors: 5
- Average comments per issue: 10.5
- Average comments per pull request: 0.26
- Merged pull requests: 124
- Bot issues: 0
- Bot pull requests: 73
Past Year
- Issues: 0
- Pull requests: 7
- Average time to close issues: N/A
- Average time to close pull requests: about 1 month
- Issue authors: 0
- Pull request authors: 1
- Average comments per issue: 0
- Average comments per pull request: 0.57
- Merged pull requests: 3
- Bot issues: 0
- Bot pull requests: 7
Top Authors
Issue Authors
- singularitti (2)
- searchengineorientprogramming (1)
- JuliaTagBot (1)
Pull Request Authors
- singularitti (65)
- dependabot[bot] (52)
- github-actions[bot] (37)
- restyled-io[bot] (3)
- navidcy (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
- Total downloads: unknown
- Total dependent packages: 3
- Total dependent repositories: 0
- Total versions: 37
juliahub.com: QuantumESPRESSOBase
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
- Homepage: https://mineralscloud.github.io/QuantumESPRESSOBase.jl/
- Documentation: https://docs.juliahub.com/General/QuantumESPRESSOBase/stable/
- License: MIT
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Latest release: 0.12.1
published about 2 years ago
Rankings
Dependencies
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- actions/checkout v3 composite
- julia-actions/setup-julia latest composite
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- julia-actions/setup-julia latest composite
- peter-evans/create-pull-request v4.2.3 composite
- julia-actions/RegisterAction latest composite