# EXPRESS WORKFLOW Express is a workflow framework that aims to automate *ab initio* calculations. ## Installating Express In order to install express start by installing `julia` by running <code> curl -fsSL https://install.julialang.org | sh </code> Then download download and excute `setup.jl` as follows ```shell= wget https://raw.githubusercontent.com/MineralsCloud/WorkshopFall2022/main/qz/setup.jl julia setup.jl ``` See that `xps` is in the path below ``` $HOME/.julia/bin ``` ## Run Calculation Clone WorkshopFall2022 repository ``` git clone https://github.com/MineralsCloud/WorkshopFall2022.git ``` <!--move into `WorkshopFall2022` directory --> Proceed as follows ``` cd WorkshopFall2022/qz ``` **Select one of the materials and inspect the configuration file`eos.yaml` as well as the input file `template.in`** Now run `Express` from the command line using ``` path/to/xps run eos.yaml ``` To plot; ``` \path\to\xps plot filename.jld2 ``` ## Running on expanse start with requesting interactive computation job ``` srun --partition=debug --pty --account=col146 --nodes=1 --ntasks-per-node=112 --mem=128G -t 00:30:00 --wait=0 --export=ALL zsh ``` See if we succeeded: ```shell= squeue --me ``` Go to that compute node: ```shell= ssh exp-9-55 ```