shakenbreak

v3.3.6

Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations. For more information about how to use this package see README

Latest version published 3 months ago

License: MIT

PyPI

GitHub

Package Health Score

73 / 100

security
No known security issues
popularity
Small
maintenance
Healthy
community
Sustainable

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Popularity

Small

GitHub Stars: 82
Forks: 18
Contributors: 4

Direct Usage Popularity

Based on project statistics from the GitHub repository for the PyPI package shakenbreak, we found that it has been starred 82 times.

Security

No known security issues

Security and license risk for latest version

Release Date: Aug 17, 2024
Direct Vulnerabilities: 0
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0
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Indirect Vulnerabilities: 0
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License Risk: 0
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All security vulnerabilities belong to production dependencies of direct and indirect packages.

License

MIT

Security Policy

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Maintenance

Healthy

Commit Frequency

Open Issues: 0
Open PR: 0
Last Release: 3 months ago
Last Commit: 3 months ago

Further analysis of the maintenance status of shakenbreak based on released PyPI versions cadence, the repository activity, and other data points determined that its maintenance is Healthy.

We found that shakenbreak demonstrates a positive version release cadence with at least one new version released in the past 12 months.

As a healthy sign for on-going project maintenance, we found that the GitHub repository had at least 1 pull request or issue interacted with by the community.

Community

Sustainable

Readme: Yes
Contributing.md: Yes
Code of Conduct: No
Contributors: 4
Funding: No

This project has seen only 10 or less contributors.

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Package

Python Versions Compatibility: >=3.8

Age: 2 years
Latest Release: 3 months ago
Dependencies: 5 Direct
Versions: 40
Maintainers: 2
Wheels: OS Independent

Readme

`ShakeNBreak` (`SnB`)

ShakeNBreak is a defect structure-searching method employing chemically-guided bond distortions to locate ground-state and metastable structures of point defects in solid materials. Docs here!

Main features include:

Defect structure generation:
- Automatic generation of distorted structures for input defects
- Optionally, input file generation for geometry optimisation with several codes (VASP, CP2K, Quantum-Espresso, CASTEP & FHI-aims)
Analysis:
- Parsing of geometry relaxation results
- Plotting of final energies versus distortion to demonstrate what energy-lowering reconstructions have been identified
- Coordination & bonding analysis to investigate the physico-chemical factors driving an energy-lowering distortion
- Magnetisation analysis (currently only supported for VASP)

The code currently supports VASP, CP2K, Quantum-Espresso, CASTEP & FHI-aims. Code contributions to support additional solid-state packages are welcome.

ShakeNBreak Summary

Literature

Preview: Mosquera-Lois, I.; Kavanagh, S. R. In Search of Hidden Defects, Matter 4 (8), 2602-2605, 2021
Code: Mosquera-Lois, I. & Kavanagh, S. R.; Walsh, A.; Scanlon, D. O. ShakeNBreak: Navigating the defect configurational landscape, Journal of Open Source Software 7 (80), 4817, 2022
Theory/Method: Mosquera-Lois, I. & Kavanagh, S. R.; Walsh, A.; Scanlon, D. O. Identifying the Ground State Structures of Defects in Solids, npj Comput Mater 9, 25 2023
News & Views: Mannodi-Kanakkithodi, A. The Devil is in the Defects, Nature Physics 2023 (Free-to-read link)

Installation

ShakeNBreak can be installed using pip:

  pip install shakenbreak

Alternatively if needed, it can also be installed from conda with:

  conda install -c conda-forge shakenbreak

If using VASP, in order for ShakeNBreak to automatically generate the pseudopotential input files (POTCARs), your local VASP pseudopotential directory must be set in the pymatgen configuration file $HOME/.pmgrc.yaml as follows:

  PMG_VASP_PSP_DIR:

shakenbreak dependencies

ase importlib-metadata monty numpy seaborn

FAQs

What is shakenbreak?

Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect co... Visit Snyk Advisor to see a full health score report for shakenbreak, including popularity, security, maintenance & community analysis.

Is shakenbreak popular?

The python package shakenbreak receives a total of 1,376 weekly downloads. As such, shakenbreak popularity was classified as small. Visit the popularity section on Snyk Advisor to see the full health analysis.

Is shakenbreak well maintained?

We found that shakenbreak demonstrated a healthy version release cadence and project activity. It has a community of 4 open source contributors collaborating on the project. See the full package health analysis to learn more about the package maintenance status.

Is shakenbreak safe to use?

The python package shakenbreak was scanned for known vulnerabilities and missing license, and no issues were found. Thus the package was deemed as safe to use. See the full health analysis review.

Last updated on 22 November-2024, at 20:43 (UTC).

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