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.
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".
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-1.4.1.tar.gz
(30.9 kB
view details)
Built Distribution
File details
Details for the file aiida_cp2k-1.4.1.tar.gz.
File metadata
- Download URL: aiida_cp2k-1.4.1.tar.gz
- Upload date:
- Size: 30.9 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.8.0 pkginfo/1.8.2 readme-renderer/32.0 requests/2.27.1 requests-toolbelt/0.9.1 urllib3/1.26.8 tqdm/4.62.3 importlib-metadata/4.11.1 keyring/23.5.0 rfc3986/2.0.0 colorama/0.4.4 CPython/3.9.10
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | beb741b9c506c06a85ae832da160c845edb89abbd98cfaf6fd9669de00b8c690 |
|
| MD5 | db3335b278d2aaaded7b4e7317098e00 |
|
| BLAKE2b-256 | a4dae301eeb1c63fffcb1c669ccc8547be650d4f7e947c87bb9571c5a2dc5503 |
File details
Details for the file aiida_cp2k-1.4.1-py3-none-any.whl.
File metadata
- Download URL: aiida_cp2k-1.4.1-py3-none-any.whl
- Upload date:
- Size: 27.0 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.8.0 pkginfo/1.8.2 readme-renderer/32.0 requests/2.27.1 requests-toolbelt/0.9.1 urllib3/1.26.8 tqdm/4.62.3 importlib-metadata/4.11.1 keyring/23.5.0 rfc3986/2.0.0 colorama/0.4.4 CPython/3.9.10
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 53430703b6899af8bafa77140018e4758e046b90a1261600dcfa09bfa645dfc2 |
|
| MD5 | 35fde862801bd39079c3dcb9d7aaa81e |
|
| BLAKE2b-256 | 0fc0fe3f9e6af9c0fc16bc7924aad24a55cb0eacee730ee8de7ccc8ae8d29766 |
