README.md

Tutorials

Setup (on archie)

First open the terminal:

First clone this repo in archie:

git clone https://github.com/Tuttlelab/Tutorials
cd Tutorials

Now load anaconda:

module load anaconda/python-3.8.8/2021.05

You will need to setup your own environment on archie to install all the required packages (you can call it whatever you want (no spaces) instead of 'myenv')

conda create -n myenv python=3.9 jupyter

Now to enter this environment (and you will have to re-enter it every time you open a new terminal or tab in the terminal):

source activate myenv

Now install within this environment the remaining packages that are part of this tutorial

pip install numpy scipy matplotlib scikit-learn pandas ase h5py tqdm 
pip install torch torchvision torchaudio --index-url  https://download.pytorch.org/whl/cpu
pip install torchani

Now that you have all the requirements install you can run Jupyter Notebooks

jupyter notebook

This will launch a firefox instance from which you load the Jupyter notebooks of this tutorial.