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add dev env info to docs
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ALescoulie committed Jun 13, 2024
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Expand Up @@ -33,3 +33,22 @@ To ensure it's been installed correctly, run `mdsapt` or `python3 -m mdsapt`.
Commands:
generate Generate a template input file at filename.
run Run a SAPT calculation using the configuration in in_file.
Creating a Development Environment
__________________________________

Using Nix
^^^^^^^^^

Make sure you have the `nix package manager <https://nixos.wiki/wiki/Nix_package_manager>`_ installed and clone the repository.
The development shell can be entered with the following commands, but note that the initial build it will take a long time to complete.

.. code-block:: bash
git clone https://github.com/calpolyccg/MDSAPT.git
cd MDSAPT
nix develop
Alternatively if you have `direnv <https://direnv.net/>`_ you will simply be promoted to approve the directory, then the environment will be built, this method has the advantage of being automatically applied when you enter the MDSAPT directory

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