README.md

CECAM ASE 2023

Examples and tutorials for CECAM ASE 2023 Workshop

Contains:

1. Simple descriptor based models
2. ASE and LAMMPS scripts
3. Simple Si configurations

For laptop usage, initialize the env by

source ./build_env.sh # source, as it sets env variables and alias as well

and select your enviroment OS etc. It will take few minutes for compiling everything, so grab a coffee in the mean maybe ¯\(ツ)/¯. If it finds installed conda on the system, it can utilize it for creating the environment, but best is to use the provided micromamba local environment.

For docker env, just do

# Run ubuntu image
docker run -it --mount type=bind,source="$(pwd)",target=/home/user ubuntu /bin/bash
# setup user account, conda creates issues in root user
apt update && apt install -y ca-certificates
useradd user && su user
bash
cd /home/user
echo linux | source ./build_env.sh

Prerequisite: curl