marvel-nccr / ansible-role-aiida

An ansible role that installs and configures AiiDA on Ubuntu.
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✨ NEW: Add virtualenvwrapper & jupyter environment #53

Closed chrisjsewell closed 3 years ago

chrisjsewell commented 3 years ago

tasks/virtualenv.yml has been added, mainly moved from ansible-role-simulationbase since it is better suited to be here (where the venv's are created).

tasks/jupyter.yml is added, which creates a separate jupyter virtual environment, with the aiida virtual environment added as a kernel. This ensures that the separate dependencies for aiida and for jupyter will not introduce incompatibilities, allowing for the latest jupyter packages to be used.

An aiida-jupyterlab convenience executable, and accompanying Desktop shortcut is added, to launch jupyter lab in the correct environment.

For more details see the updated README.md