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Jupyter notebooks

There are several ways you can run Jupyterlab in your computer.

1. Install on your computer

  • Install Python 3 in your computer
    # on ubuntu / debian
    apt install python3 python3-pip
  • Install the required python packages on your computer
    pip3 install --upgrade -r requirements.txt
    # or
    pip3 install --upgrade numpy scipy matplotlib jupyterlab
  • Run Jupyterlab
    # or the classic jupyter notebook

2. Install python packages via virtualenv

  • Install Python 3 and virtualenv on your computer
    pip3 install --upgrade virtualenv
  • create virtual environment in the project directory
    cd qe-dft
    virtualenv venv
  • activate virtual env
    source venv/bin/activate
  • Install required python packages under virtualenv
  • Launch Jupyterlab
  • Once done, deactivate virtualenv

3. Run on a container

  • Install Docker
  • Create an image with Python and the required packages installed
    # build using the Dockerfile included in my github repo:
    # (adjust the Dockerfile according to your needs)
    docker build -t espresso .
  • Run a container with port forwarding
    docker run -it --rm -p 8888:8888 -v ${PWD}:/home espresso bash
  • Launch Jupyterlab