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Installation instructions for Vampyr #116

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2 changes: 1 addition & 1 deletion docs/index.rst
Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@ Check out the :doc:`usage` section for further information, including how to :re
:maxdepth: 2
:caption: Contents

usage
installation
notebooks/introduction
notebooks/function_representations
notebooks/multiwavelets
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55 changes: 55 additions & 0 deletions docs/installation.rst
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.. _installation:
============
Installation
============


Prerequisites
=============
We recommend to use an environment manager like conda to install **VAMPyR** and its prerequisites.

To set up an environment named `vamp-env` and activating it using conda we can run:
```
conda create -n vamp-env
conda activate vamp-env
```
Other environment managers are also possible, but we will not cover them here.


We will work from this environment for the rest of the installation process.

Install options
===============

From conda
----------

The easiest way to install **VAMPyR** is to use the conda package manager.
You can install **VAMPyR** by running the following commmand while in the `vamp-env` environment:
```bash
conda install -c conda-forge vampyr
```
This should install **VAMPyR** and all its dependencies. To use **VAMPyR** in a script or a Jupyter notebook, you can simply follow the instructions in the notebooks.


From source
-----------

You can get the source code from github by running:
```bash
git clone https://github.com/MRChemSoft/vampyr.git
```
This will create a directory called `vampyr` in your current working directory, and download the source code there.

Alternatively one can run
```bash
git clone [email protected]:MRChemSoft/vampyr.git
```
to clone the repository using ssh. This requires that you have set up an ssh key with github.



Here we need to write about how to install **VAMPyR**. Possibilities:
conda package, build from source, ....


12 changes: 0 additions & 12 deletions docs/usage.rst

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