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Merge pull request #876 from OpenFreeEnergy/update-conda-lock-urls
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update urls to match new scheme + add micromamba install steps
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IAlibay authored Jun 27, 2024
2 parents 373f758 + e054207 commit 43eccaa
Showing 1 changed file with 10 additions and 3 deletions.
13 changes: 10 additions & 3 deletions docs/installation.rst
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Expand Up @@ -178,17 +178,24 @@ See https://github.com/conda/conda-lock?tab=readme-ov-file#conda-lock for more i

The latest version of the `conda-lock` file we provide can be downloaded with ::

$ curl -LOJ https://github.com/OpenFreeEnergy/openfe/releases/latest/download/conda-lock-openfe.yml
$ curl -LOJ https://github.com/OpenFreeEnergy/openfe/releases/latest/download/openfe-conda-lock.yml

If a particular version is required, the URL will look like this (using the ``openfe 1.0.1`` release as an example) ::

$ curl -LOJ https://github.com/OpenFreeEnergy/openfe/releases/download/v1.0.1/conda-lock-openfe-1.0.1.yml
$ curl -LOJ https://github.com/OpenFreeEnergy/openfe/releases/download/v1.0.1/openfe-1.0.1-conda-lock.yml

Create a conda environment from the lock file and activate it::

$ conda-lock install -n openfe conda-lock-openfe.yml
$ conda-lock install -n openfe openfe-conda-lock.yml
$ conda activate openfe

.. note::

micromamba also supports ``conda-lock`` files and can be used to create a virtual environment ::

$ micromamba create -n openfe --file openfe-conda-lock.yml
$ micromamba activate openfe

To make sure everything is working, run the tests ::

$ pytest --pyargs openfe openfecli
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