SISSO on Docker
Uses Intel oneAPI
Docker Desktop for Windows Pro, Enterprise, Educational (WSL2 on OS build 20* or higher is best, WSL1 or Windows containers should also work) https://docs.docker.com/docker-for-windows/install/
Docker Desktop for Windows Home can be installed: https://docs.docker.com/docker-for-windows/install-windows-home/
Mac and Linux:
https://docs.docker.com/docker-for-mac/install/
https://docs.docker.com/engine/install/
To build:
git clone https://github.com/jcklasseter/SISSO_docker/SISSO_docker.git
cd SISSO_docker.git
docker build -t sisso .
To run, mounting the test data and writing outputs to ./hostData (Read/write data folder for container):
docker run -v $(pwd)/hostData:/root/hostData -i sisso
Windows uses different mounting syntax, be in the Users folder:
docker run -v /run/desktop/mnt/host/c/Users/jckla/SISSO_docker/hostData:/root/hostData -i sisso
Run Notes: Adjust the mpirun # parallel cores in entry.sh low # from laptop