aiida-nanotech-empa

v0.7.1

AiiDA plugins and workflows developed at nanotech@surfaces group from Empa. For more information about how to use this package see README

Latest version published 2 years ago

License: MIT

PyPI

GitHub

Package Health Score

42 / 100

security
Security review needed
popularity
Limited
maintenance
Inactive
community
Limited

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Popularity

Limited

GitHub Stars: 4
Forks: 0
Contributors: 5

Direct Usage Popularity

Based on project statistics from the GitHub repository for the PyPI package aiida-nanotech-empa, we found that it has been starred 4 times.

Security

Security review needed

Security and license risk for latest version

Release Date: Jul 28, 2022
Direct Vulnerabilities: 0
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0
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0
M
0
L
Indirect Vulnerabilities: 0
C
0
H
0
M
0
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License Risk: 24
H
36
M
0
L

All security vulnerabilities belong to production dependencies of direct and indirect packages.

License

MIT

Security Policy

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Maintenance

Inactive

Commit Frequency

Open Issues: 12
Open PR: 7
Last Release: 2 years ago
Last Commit: 1 month ago

Further analysis of the maintenance status of aiida-nanotech-empa based on released PyPI versions cadence, the repository activity, and other data points determined that its maintenance is Inactive.

An important project maintenance signal to consider for aiida-nanotech-empa is that it hasn't seen any new versions released to PyPI in the past 12 months, and could be considered as a discontinued project, or that which receives low attention from its maintainers.

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

Limited

Readme: Yes
Contributing.md: No
Code of Conduct: No
Contributors: 5
Funding: No

This project has seen only 10 or less contributors.

We found a way for you to contribute to the project! Looks like aiida-nanotech-empa is missing a Code of Conduct.

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Package

Python Versions Compatibility: Unspecified

Age: 4 years
Latest Release: 9 months ago
Dependencies: N/A
Versions: 29
Maintainers: 0
Wheels: No

Readme

aiida-nanotech-empa

AiiDA library containing plugins/workflows developed at nanotech@surfaces group from Empa.

Contents:

nanotech_empa.nanoribbon: work chain to characterize 1D periodic systems based on Quantum Espresso.
nanotech_empa.gaussian.spin: Work chain to characterize spin properties of molecular systems with Gaussian. Calls multiple child work chains. Steps:
- Wavefunction stability is tested for each spin multiplicity
- Geometry is relaxed for the different spin states and ground state is found
- Property calcuation on the ground state: ionization potential and electron affinity with Δ-SCF, natural orbital analysis in case of open-shell singlet
- Vertical excitation energies for non-ground state multiplicities
- Orbitals and densities are rendered with PyMOL (needs to be installed separately as a python library, e.g. from pymol-open-source)

Installation

pip install aiida-nanotech-empa

For maintainers

To create a new release, clone the repository, install development dependencies with pip install '.[dev]', and then execute bumpver update --major/--minor/--patch. This will:

Create a tagged release with bumped version and push it to the repository.
Trigger a GitHub actions workflow that creates a GitHub release.

Additional notes:

Use the --dry option to preview the release change.
The release tag (e.g. a/b/rc) is determined from the last release. Use the --tag option to switch the release tag.

FAQs

What is aiida-nanotech-empa?

AiiDA plugins and workflows developed at nanotech@surfaces group from Empa. Visit Snyk Advisor to see a full health score report for aiida-nanotech-empa, including popularity, security, maintenance & community analysis.

Is aiida-nanotech-empa popular?

The python package aiida-nanotech-empa receives a total of 389 weekly downloads. As such, aiida-nanotech-empa popularity was classified as limited. Visit the popularity section on Snyk Advisor to see the full health analysis.

Is aiida-nanotech-empa well maintained?

We found indications that aiida-nanotech-empa is an Inactive project. See the full package health analysis to learn more about the package maintenance status.

Is aiida-nanotech-empa safe to use?

While scanning the latest version of aiida-nanotech-empa, we found that a security review is needed. A total of 0 vulnerabilities or license issues were detected. See the full security scan results.

Last updated on 11 December-2024, at 21:13 (UTC).

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Readme

aiida-nanotech-empa

Installation

For maintainers

FAQs

What is aiida-nanotech-empa?

Is aiida-nanotech-empa popular?

Is aiida-nanotech-empa well maintained?

Is aiida-nanotech-empa safe to use?

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Select a recommended open source package

Scan your app for vulnerabilities

Source Code

Open Source

Container

Config

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