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Meta package for the AiiDA lab python environment.

Project description

Build Status

aiidalab-metapkg

The aiidalab metapackage sets up the python environment found on the AiiDA lab. Amongst others, this includes

  • aiida-core
  • a wide range of aiida plugins
  • jupyter
  • ...

The relevant jupyter notebook extensions are enabled automatically.

Note: This is the development version for AiiDA 1.0.

Installation

# install latest version from pypi
pip install aiidalab
# note: pip can *enable* nbextensions [1,2], but not install them
jupyter nbextension install --sys-prefix --py fileupload        

[1] See the jupyter-notebook documentation
[2] http://jupyter-contrib-nbextensions.readthedocs.io/en/latest/install.html

Testing

# install latest version from github
pip install git+https://github.com/aiidalab/aiidalab-metapkg
jupyter nbextension install --sys-prefix --py fileupload        

Note: pip install -e . does not process the data_files and thus does not enable the jupyter extensions.

Updating requirements

Start by adjusting the Pipfile according to the latest releases. Then do:

pip install pipenv
pipenv lock # Pipfile.lock
pipenv lock --requirements > requirements.txt_stable # To extract the dependencies of the stable packages
pipenv lock --dev --requirements > requirements.txt_dev # To extract the dependencies of the development packages
cat requirements.txt_stable requirements.txt_dev | sort | uniq > requirements.txt

Note: We try to keep the number of explicit dependencies in the Pipfile to a minimum. Consider using pipdeptree to figure out the dependency tree and which dependencies are actually needed.

License

MIT

Contact

aiidalab@materialscloud.org

Acknowledgements

This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation, as well as by the MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598.

MARVEL MaX

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