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: zenodo.org -
✓Committers with academic emails
4 of 5 committers (80.0%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (18.8%) to scientific vocabulary
Keywords
Repository
AiiDA plugin for the spirit code
Basic Info
Statistics
- Stars: 4
- Watchers: 3
- Forks: 2
- Open Issues: 3
- Releases: 1
Topics
Metadata Files
README.md
aiida-spirit
AiiDA plugin for the spirit code
Installation
shell
pip install aiida-spirit # install aiida-spirit from pypi
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.calculations # should now show your calclulation plugins
Usage
Here goes a complete example of how to submit a test calculation using this plugin.
A quick demo of how to submit a calculation (the spirit python API needs to be installed for this to work: pip install spirit):
shell
verdi daemon start # make sure the daemon is running
cd examples
./example_LLG.py # run test calculation
verdi process list -a # check record of calculation
Development
shell
git clone https://github.com/JuDFTteam/aiida-spirit .
cd aiida-spirit
pip install -e .[pre-commit,testing] # install extra dependencies
pre-commit install # install pre-commit hooks
pytest -v # discover and run all tests
Note that pytest -v will create a test database and profile which requires to find the pg_ctl command.
If pg_ctl is not found you need to nake sure that postgres is installed and then add the localtion of
pg_ctl to the PATH:
```
add postgres path for pg_ctl to PATH
this is an example for Postgres 9.6 installed on a mac
PATH="/Applications/Postgres.app/Contents/Versions/9.6/bin/:$PATH" export PATH ```
Citation
If you use AiiDA-Spirit please cite the method paper - P. Rüßmann, J. Ribas Sobreviela, M. Sallermann, M. Hoffmann, F. Rhiem, and S. Blügel, The AiiDA-Spirit Plugin for Automated Spin-Dynamics Simulations and Multi-Scale Modeling Based on First-Principles Calculations, Front. Mater. 9, 825043 (2022). doi: 10.3389/fmats.2022.825043,
and the latest code release - P. Rüßmann, J. Ribas Sobreviela, M. Sallermann, M. Hoffmann, F. Rhiem, and S. Blügel. JuDFTteam/aiida-spirit. Zenodo. doi: 10.5281/zenodo.8070770.
License
The AiiDA-Spirit code is under the MIT license.
Contact
p.ruessmann@fz-juelich.de
Owner
- Name: JuDFTteam
- Login: JuDFTteam
- Kind: organization
- Website: http://www.judft.de/
- Repositories: 38
- Profile: https://github.com/JuDFTteam
JuDFTteam is the GitHub home of the quantum materials simulation codes and toolkits developed by the division Quantum Theory of Materials at FZ Jülich.
Citation (CITATION.cff)
cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Rüßmann"
given-names: "Philipp"
orcid: "https://orcid.org/0000-0002-6196-2700"
- family-names: "Ribas Sobreviela"
given-names: "Jordi"
- family-names: "Sallermann"
given-names: "Moritz"
- family-names: "Hoffmann"
given-names: "Markus"
- family-names: "Rhiem"
given-names: "Florian"
- family-names: "Blügel"
given-names: "Stefan"
orcid: "https://orcid.org/0000-0001-9987-4733"
title: "The AiiDA-Spirit Plugin for Automated Spin-Dynamics Simulations and Multi-Scale Modeling Based on First-Principles Calculations"
version: 0.2.1
doi:
date-released: 2022-07-18
url: "https://github.com/JuDFTteam/aiida-spirit"
preferred-citation:
type: article
authors:
- family-names: "Rüßmann"
given-names: "Philipp"
orcid: "https://orcid.org/0000-0002-6196-2700"
- family-names: "Ribas Sobreviela"
given-names: "Jordi"
- family-names: "Sallermann"
given-names: "Moritz"
- family-names: "Hoffmann"
given-names: "Markus"
- family-names: "Rhiem"
given-names: "Florian"
- family-names: "Blügel"
given-names: "Stefan"
orcid: "https://orcid.org/0000-0001-9987-4733"
doi: "10.3389/fmats.2022.825043"
journal: "Front. Mater."
month: 2
title: "The AiiDA-Spirit Plugin for Automated Spin-Dynamics Simulations and Multi-Scale Modeling Based on First-Principles Calculations"
volume: 9
pages: 825043
year: 2022
GitHub Events
Total
Last Year
Committers
Last synced: almost 3 years ago
All Time
- Total Commits: 95
- Total Committers: 5
- Avg Commits per committer: 19.0
- Development Distribution Score (DDS): 0.337
Top Committers
| Name | Commits | |
|---|---|---|
| Philipp Rüßmann | p****n@f****e | 63 |
| Jordi Ribas | j****s@r****e | 14 |
| Moritz Sallermann | M****n@f****e | 12 |
| Moritz Sallermann | m****n@f****e | 5 |
| Jordi | j****i@M****l | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 6
- Total pull requests: 9
- Average time to close issues: 2 months
- Average time to close pull requests: about 18 hours
- Total issue authors: 1
- Total pull request authors: 2
- Average comments per issue: 1.17
- Average comments per pull request: 0.22
- Merged pull requests: 9
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- PhilippRue (6)
Pull Request Authors
- PhilippRue (8)
- MSallermann (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
-
Total downloads:
- pypi 46 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 6
- Total maintainers: 1
pypi.org: aiida-spirit
AiiDA plugin for the spirit code
- Homepage: https://github.com/JuDFTteam/aiida-spirit
- Documentation: https://aiida-spirit.readthedocs.io/
- License: MIT
-
Latest release: 0.2.2
published over 2 years ago