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

43 / 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
H
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: 8
Last Release: 2 years ago
Last Commit: 3 months 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.

In the past month we didn't find any pull request activity or change in issues status has been detected for the GitHub repository.

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: 8 months ago
Dependencies: N/A
Versions: 29
Maintainers: 2
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 7 November-2024, at 18:20 (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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