DPG Workflows tutorial 2023

This repository contains the materials presented during the DPG workflows tutorial organised on 26 March 2023.

Creating the environment

The conda environment which includes all the necessary packages is specified in the environment.yml file. The environment can be created using:

conda env create -f environment.yml  

Once the environment is created, it can be activated using conda activate potentials. Additionally the following commands need to be run to install other necessary packages.

git clone https://github.com/ICAMS/TensorPotential
cd TensorPotential
python setup.py install
cd ..

git clone https://github.com/ICAMS/python-ace
cd python-ace
python setup.py install
cd ..

Building the documentation

To be build the documentation, from the main directory, run:

jb build .

You can view the documentation at _build/index.html.