https://github.com/aiidateam/aiida-cp2k
The CP2K plugin for the AiiDA workflow and provenance engine.
Science Score: 36.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
○CITATION.cff file
-
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
-
○Academic publication links
-
✓Committers with academic emails
2 of 20 committers (10.0%) from academic institutions -
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (14.4%) to scientific vocabulary
Keywords from Contributors
Repository
The CP2K plugin for the AiiDA workflow and provenance engine.
Basic Info
- Host: GitHub
- Owner: aiidateam
- License: mit
- Language: Python
- Default Branch: main
- Homepage: https://aiida-cp2k.readthedocs.io/en/latest/
- Size: 6.6 MB
Statistics
- Stars: 25
- Watchers: 6
- Forks: 29
- Open Issues: 19
- Releases: 29
Metadata Files
README.md
AiiDA CP2K
Installation
If you use pip, you can install it as:
pip install aiida-cp2k
To install the plugin in an editable mode, run:
git clone https://github.com/aiidateam/aiida-cp2k
cd aiida-cp2k
pip install -e . # Also installs aiida, if missing (but not postgres/rabbitmq).
Links
- Documentation for the calculation examples and features of the plugin.
- Make an issue for bug reports, questions and suggestions.
- AiiDA to learn about AiiDA.
- CP2K to learn about CP2K.
For maintainers
Release
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
--dryoption to preview the release change. - The release tag (e.g. a/b/rc) is determined from the last release.
Use the
--tagoption to override the release tag.
Testing
To run the tests, you need to have Docker installed in your system. Once this is done, you can build the Docker image with the following command:
bash
docker build -t aiida_cp2k_test .
To test against another version of aiida-core, you can specify the build agrument AIIDA_VERSION:
bash
docker build -t aiida_cp2k_test --build-arg AIIDA_VERSION=2.4.3 .
Then, you can launch the container:
bash
DOCKERID=`docker run -d aiida_cp2k_test`
This will remeber the container ID in the variable DOKERID.
You can then run the tests with the following command:
bash
docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'cd /home/aiida/aiida-cp2k/ && pytest'
To enter the container for manual testing do:
bash
docker exec -it --user aiida $DOCKERID bash
License
MIT
Contact
yakutovicha@gmail.com
Acknowledgements
This work is supported by: * the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation; * the MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598; * the swissuniversities P-5 project "Materials Cloud".
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: 5
- Commit comment event: 1
- Release event: 2
- Issues event: 8
- Watch event: 3
- Delete event: 7
- Issue comment event: 21
- Push event: 41
- Pull request review comment event: 4
- Pull request review event: 11
- Pull request event: 13
- Fork event: 1
Last Year
- Create event: 5
- Commit comment event: 1
- Release event: 2
- Issues event: 8
- Watch event: 3
- Delete event: 7
- Issue comment event: 21
- Push event: 41
- Pull request review comment event: 4
- Pull request review event: 11
- Pull request event: 13
- Fork event: 1
Committers
Last synced: about 1 year ago
Top Committers
| Name | Commits | |
|---|---|---|
| Aliaksandr Yakutovich | y****a@g****m | 122 |
| Ole Schuett | o****t@e****h | 42 |
| leo@pegasus | l****e@e****h | 32 |
| Tiziano Müller | t****r@c****h | 28 |
| pre-commit-ci[bot] | 6****] | 14 |
| Patrick Seewald | p****d@g****m | 11 |
| Carlo Pignedoli | c****i@g****m | 6 |
| Andreas Gloess | a****s@c****h | 5 |
| Leopold Talirz | l****z@g****m | 4 |
| Daniele Ongari | d****i@g****m | 4 |
| Matthias Krack | m****k@p****h | 3 |
| Kristjan Eimre | e****k | 3 |
| Edward Ditler | e****r@m****m | 3 |
| AndresOrtegaGuerrero | 3****o | 3 |
| hdsassnick | 7****k | 2 |
| Pezhman Zarabadi-Poor | p****i@c****z | 1 |
| Marco Borelli | b****m | 1 |
| Marnik Bercx | m****x@g****m | 1 |
| Pezhman Zarabadi-Poor | p****p@g****m | 1 |
| Vasyl Stotskyi | 7****i | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 10 months ago
All Time
- Total issues: 38
- Total pull requests: 113
- Average time to close issues: 5 months
- Average time to close pull requests: 30 days
- Total issue authors: 10
- Total pull request authors: 14
- Average comments per issue: 1.79
- Average comments per pull request: 1.14
- Merged pull requests: 99
- Bot issues: 0
- Bot pull requests: 17
Past Year
- Issues: 5
- Pull requests: 13
- Average time to close issues: 3 months
- Average time to close pull requests: 4 days
- Issue authors: 4
- Pull request authors: 3
- Average comments per issue: 1.4
- Average comments per pull request: 1.69
- Merged pull requests: 10
- Bot issues: 0
- Bot pull requests: 2
Top Authors
Issue Authors
- yakutovicha (16)
- oschuett (6)
- sylviancadars (4)
- cpignedoli (4)
- dev-zero (2)
- xjf729 (2)
- sshepherd637 (1)
- ltalirz (1)
- superstar54 (1)
- danieleongari (1)
Pull Request Authors
- yakutovicha (57)
- pre-commit-ci[bot] (18)
- dev-zero (13)
- cpignedoli (13)
- AndresOrtegaGuerrero (4)
- ltalirz (3)
- eimrek (3)
- mkrack (3)
- VasylStotskyi (2)
- hdsassnick (2)
- danieleongari (1)
- sshepherd637 (1)
- superstar54 (1)
- mbercx (1)
- oschuett (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 2
-
Total downloads:
- pypi 1,415 last-month
-
Total dependent packages: 4
(may contain duplicates) -
Total dependent repositories: 2
(may contain duplicates) - Total versions: 33
- Total maintainers: 4
pypi.org: aiida-cp2k
The official AiiDA plugin for CP2K.
- Homepage: https://github.com/aiidateam/aiida-cp2k
- Documentation: https://aiida-cp2k.readthedocs.io/
- License: MIT License
-
Latest release: 2.1.1
published over 1 year ago
Rankings
Maintainers (3)
pypi.org: aiida-cp2k-ng
The CP2K plugin for the AiiDA workflow and provenance engine.
- Homepage: https://github.com/aiidateam/aiida-cp2k
- Documentation: https://aiida-cp2k-ng.readthedocs.io/
- License: MIT License
-
Latest release: 1.0.0b2
published about 7 years ago
Rankings
Maintainers (1)
Dependencies
- actions/cache v2 composite
- actions/checkout v2 composite
- actions/setup-python v2 composite
- docker/build-push-action v2 composite
- docker/setup-buildx-action v1 composite
- actions/checkout v2 composite
- actions/setup-python v2 composite
- softprops/action-gh-release v0.1.14 composite
- aiidateam/aiida-core 2.1.2 build