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PSI4_SETUP.md

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Psi4 Setup Guide

General:

This guide will show you how to setup your anaconda enviornment to run the psi4 development branch.

Install anaconda

See https://conda.io/docs/user-guide/install to install anaconda. If given the choice, install full Anaconda, not Miniconda

Update anaconda to make sure everything installed properly:

conda update conda

Create an enviornment

Create a new conda enviornment:

conda create -n psi4dev python=3.6 anaconda

The argument following -n specifies the name of the enviornment, feel free to chose whatever you like.

python=#.# specifies the version of python to use. Currently, psi4 works best with python 3.6

Activate your enviornment

Activate your new enviornment:

conda activate psi4dev

If you used a name other than psi4dev when creating the enviornment, you will have to use that name here in place of psi4dev,

Install the psi4 development branch

Install the development branch of psi4 in your anaconda enviornment:

conda install -c psi4/label/dev psi4

You're done!

Your acaconda enviornment should be set up to run the psi4 development branch.

Remember, you can deactivate your enviornment with

conda deactivate

And you can activate your enviornment with

conda activate psi4dev