https://github.com/aiidateam/aiida-hubbard
Self-consistent onsite and intersite Hubbard parameters from first-principles
Science Score: 49.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 3 DOI reference(s) in README -
✓Academic publication links
Links to: sciencedirect.com -
○Committers with academic emails
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (10.7%) to scientific vocabulary
Keywords
Keywords from Contributors
Repository
Self-consistent onsite and intersite Hubbard parameters from first-principles
Basic Info
- Host: GitHub
- Owner: aiidateam
- License: other
- Language: Python
- Default Branch: master
- Homepage: https://aiida-hubbard.readthedocs.io/en/latest/
- Size: 1.67 MB
Statistics
- Stars: 5
- Watchers: 6
- Forks: 1
- Open Issues: 8
- Releases: 4
Topics
Metadata Files
README.md
aiida-hubbard
AiiDA plugin for the first-principles calculation of Hubbard parameters.
This is also the official AiiDA plugin for the HP code of Quantum ESPRESSO.
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Compatibility matrix
The matrix below assumes the user always install the latest patch release of the specified minor version, which is recommended.
| Plugin | AiiDA | Python | Quantum ESPRESSO |
|-|-|-|-|
| v0.3.0 | 
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| v0.1.0 < v0.2.0 | 
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Installation
To install using pip, simply execute:
pip install aiida-hubbard
or when installing from source:
git clone https://github.com/aiidateam/aiida-hubbard
pip install aiida-hubbard
Pseudopotentials
Pseudopotentials are installed and managed through the aiida-pseudo plugin.
The easiest way to install pseudopotentials, is to install a version of the SSSP through the CLI of aiida-pseudo.
Simply run
aiida-pseudo install sssp
to install the default SSSP version.
List the installed pseudopotential families with the command aiida-pseudo list.
You can then use the name of any family in the command line using the -F flag.
Development
Running tests
To run the tests, simply clone and install the package locally with the [tests] optional dependencies:
shell
git clone https://github.com/aiidateam/aiida-hubbard .
cd aiida-hubbard
pip install -e .[tests] # install extra dependencies for test
pytest -sv tests # run tests
pytest -sv examples # run examples
You can also use tox to run the test set. Here you can also use the -e option to specify the Python version for the test run. Example:
shell
pip install tox
tox -e py39 -- tests/calculations/hp/test_hp.py
Pre-commit
To contribute to this repository, please enable pre-commit so the code in commits are conform to the standards.
Simply install the repository with the pre-commit extra dependencies:
shell
cd aiida-hubbard
pip install -e .[pre-commit]
pre-commit install
Owner
- Name: AiiDA team
- Login: aiidateam
- Kind: organization
- Website: http://www.aiida.net
- Repositories: 63
- Profile: https://github.com/aiidateam
The development team of AiiDA
GitHub Events
Total
- Create event: 27
- Issues event: 4
- Release event: 2
- Watch event: 1
- Delete event: 22
- Issue comment event: 26
- Push event: 42
- Pull request event: 39
- Fork event: 1
Last Year
- Create event: 27
- Issues event: 4
- Release event: 2
- Watch event: 1
- Delete event: 22
- Issue comment event: 26
- Push event: 42
- Pull request event: 39
- Fork event: 1
Committers
Last synced: 10 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Sebastiaan Huber | m****l@s****t | 97 |
| Lorenzo | 7****o | 52 |
| Timo Reents | 7****s | 5 |
| Marnik Bercx | m****x@g****m | 4 |
| aiida-cla-bot[bot] | 1****] | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 2
- Total pull requests: 50
- Average time to close issues: about 1 hour
- Average time to close pull requests: 2 days
- Total issue authors: 2
- Total pull request authors: 1
- Average comments per issue: 2.5
- Average comments per pull request: 0.88
- Merged pull requests: 48
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 2
- Pull requests: 50
- Average time to close issues: about 1 hour
- Average time to close pull requests: 2 days
- Issue authors: 2
- Pull request authors: 1
- Average comments per issue: 2.5
- Average comments per pull request: 0.88
- Merged pull requests: 48
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- bastonero (1)
- NarjesJOMAA (1)
Pull Request Authors
- bastonero (50)
Top Labels
Issue Labels
Pull Request Labels
Dependencies
- actions/cache v1 composite
- actions/checkout v1 composite
- actions/checkout v2 composite
- actions/setup-python v2 composite
- rabbitmq latest docker
- aiida-core ~=2.2
- aiida-quantumespresso ~=4.3