---
# System prepended metadata

title: EXPRESS WORKFLOW

---

# 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
```