Quantum ESPRESSO Docker Environment

This repository provides a Docker environment for building Quantum ESPRESSO from the official QEF GitLab repository.

Source repository: https://gitlab.com/QEF/q-e

To generate the Quantum ESPRESSO pw.x input files use this app https://qe-input-pwi-generator.streamlit.app/

Install Docker

Docker is required to build and run this image.

macOS

Install Docker Desktop for Mac from the official Docker website: https://docs.docker.com/desktop/setup/install/mac-install/

Windows

Install Docker Desktop for Windows from the official Docker website: https://docs.docker.com/desktop/setup/install/windows-install/

After installation, open Docker Desktop and wait until Docker is running.

Build locally

After installing docker Clone this repository:

git clone https://github.com/hrehmaan/qe-docker.git

Move to qe-docker folder

cd qe-docker

Build the Docker image:

docker build -t quantum-espresso .

Run the container

docker run -it -v $(pwd):/root/shared --rm -w /root/shared quantum-espresso

OR - in widows powershell

docker run -it -v ${PWD}:/root/shared --rm -w /root/shared quantum-espresso

Run the demo

The repository includes a demo input file:

demo/espresso.pwi

To run the demo, first start the Docker container:

docker run -it -v $(pwd):/root/shared --rm -w /root/shared quantum-espresso

OR - in widows powershell

docker run -it -v ${PWD}:/root/shared --rm -w /root/shared quantum-espresso

Then inside the container:

cd demo

Run the demo with:

pw.x < espresso.pwi | tee espresso.out

This runs Quantum ESPRESSO and saves the output to espresso.out while also showing it in the terminal.

Alternatively, if using MPI:

mpirun -np N pw.x < espresso.pwi > espresso.out

N is the number of cores, eg: 2,3,4,5,...

After the run finishes, check:

grep "JOB DONE" espresso.out

Troubleshooting Docker build issues

If the Docker build fails because of network, DNS, or registry connection problems, you can try configuring Docker's daemon settings.

Create or edit Docker's daemon.json file and add:

{
  "builder": {
    "gc": {
      "defaultKeepStorage": "20GB",
      "enabled": true
    }
  },
  "dns": ["8.8.8.8", "8.8.4.4"],
  "registry-mirrors": ["https://mirror.gcr.io"]
}

After saving the file, restart Docker and build again:

docker build --no-cache -t quantum-espresso .

On Linux, the file is usually located at:

/etc/docker/daemon.json

On Docker Desktop, you can usually edit it from:

Docker Desktop → Settings → Docker Engine

Then paste or modify the JSON configuration there and restart Docker.

Notes

The image currently builds Quantum ESPRESSO from the develop branch.

For reproducible research, using a fixed Quantum ESPRESSO release tag is recommended.