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Merge pull request #866 from OpenFreeEnergy/feat/add_lock_file_instal…
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…l_instructions

Added how to install from conda-lock file
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IAlibay authored Jun 11, 2024
2 parents 4c9d32a + d2236c6 commit 0626fa8
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44 changes: 43 additions & 1 deletion docs/installation.rst
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Expand Up @@ -164,10 +164,14 @@ For example, the Linux installer can be downloaded with ::

$ curl -LOJ https://github.com/OpenFreeEnergy/openfe/releases/latest/download/OpenFEforge-Linux-x86_64.sh

And the MacOS installer ::
And the MacOS (x86_64) installer ::

$ curl -LOJ https://github.com/OpenFreeEnergy/openfe/releases/latest/download/OpenFEforge-MacOSX-x86_64.sh

And the MacOS (arm64) installer ::

$ curl -LOJ https://github.com/OpenFreeEnergy/openfe/releases/latest/download/OpenFEforge-MacOSX-arm64.sh

The single file installer contains all of the dependencies required for ``openfe`` and does not require internet access to use.

Both ``conda`` and ``mamba`` are also available in the environment created by the single file installer and can be used to install additional packages.
Expand Down Expand Up @@ -355,6 +359,44 @@ skipped, or xfailed (expected fail).

With that, you should be ready to use ``openfe``!

``conda-lock`` file
-------------------

.. _conda-lock: https://github.com/conda/conda-lock?tab=readme-ov-file#conda-lock

A `conda-lock`_ file is a cross platform way of specifying a conda environment that specifies packages in a reproducible way.
Unlike the single file installer, an internet connection is required to install from a ``conda-lock`` file.
We recomend the use of a ``conda-lock`` file when the same conda environment is required across different systems.

See https://github.com/conda/conda-lock?tab=readme-ov-file#installation for instructions on how to install ``conda-lock``.

.. note::

You will likely need to install ``conda-lock``

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

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

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

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

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

$ pytest --pyargs openfe openfecli

The test suite contains several hundred individual tests. This will take a
few minutes, and all tests should complete with status either passed,
skipped, or xfailed (expected fail).

With that, you should be ready to use ``openfe``!

Containers
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