The official AiiDA plugin for CP2K.
Project description
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
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 override the release tag.
License
MIT
Contact
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".
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
aiida-cp2k-2.0.0.tar.gz
(537.6 kB
view details)
Built Distribution
File details
Details for the file aiida-cp2k-2.0.0.tar.gz
.
File metadata
- Download URL: aiida-cp2k-2.0.0.tar.gz
- Upload date:
- Size: 537.6 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: python-requests/2.28.2
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | d6735abcbc0d83b068c26b8c407514c37d4a4e99ee7d7c6ec90382ac1012bd6a |
|
MD5 | 21244d65ba875e27d283a59e8548d376 |
|
BLAKE2b-256 | 7e3270e7231e5ce0e1451b395a70b1e69ce2e07c453ce1df36c4a7f19f504ba4 |
File details
Details for the file aiida_cp2k-2.0.0-py3-none-any.whl
.
File metadata
- Download URL: aiida_cp2k-2.0.0-py3-none-any.whl
- Upload date:
- Size: 27.3 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: python-requests/2.28.2
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 670ad3c61359c9f98aaece9c6bcef25c66db4049c3625f295d8944eeb19d1179 |
|
MD5 | e55cb53b3fb0bfb0805288369b41d8be |
|
BLAKE2b-256 | 30888fa38707008d865f9ce9a3b12c42643aca6cf9c8f7038af5acb5c67dd3b4 |