Day 9-11 Machine Learning Interatomic Potentials¶
setup¶
Before we start, setup the decritis cloud, check the email you have received.
once a machine is started, open a console
and
sh <(curl -L https://raw.githubusercontent.com/ccp5UK/summerschool/refs/heads/main/env-ml.sh)
use sudo password you were told.
work folder in the jupyterlab is shared with the work folder on your virtual machine.
once the jupyterlab start you can clone inside the environment the exercises. Same as in Day 3
git clone https://github.com/ccp5uk/summerschool
now you can play with the tutorials,
useful commands to know
# list all containers
sudo docker ps -a
# stop a container, see containerID in the output of above command
sudo docker stop containerID
#remove container
sudo docker rm containerID
restart the container… first find container id as above and stop it
# get id
sudo docker ps -a
sudo docker stop id
sudo docker rm id
sudo docker run --gpus all --name summer-school -v ./work:/home/jovyan/work:rw -p 8888:8888 ghcr.io/ccp5uk/summer2025:latest
If you have an existing container and need to start it, check the container name/ID using:
sudo docker ps -a
# Then start the container using:
sudo docker start -a <container ID or NAME>
If you need to get the URL, first make a note of the container ID/Name:
sudo docker ps -a
# Check the logs of the container for the jupyterhub URL:
sudo docker logs <container ID or NAME>
tutorials¶
navigate to Day 9, Day 10 and Day 11 to see the tutorials for this school.