This repository contains a binary flosic, Dockerfile, a basis set directory, and an example directory.
To building a container, simply run
docker build -t flosic-container .
The container can be used interactively with "docker run -it"
docker run -it --network=host flosic-container /bin/bash
Once entering an interactive Docker environment, run the command below to activate the mpi module if not already loaded
module load mpi
Now, you can try running the code. Go to examples/water directory where you find a sample CLUSTER input file.
cd examples/water
Then run the flosic code with
mpirun -np 4 /home/fortran/flosic_exe > print.log