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Step-by-step guide to install Quantum ESPRESSO (QE) on Windows via WSL (Ubuntu), transfer data from external drives, and run QE:

Step 1: Install WSL and Ubuntu

  1. Enable WSL:
    Open PowerShell as Administrator and run:

    wsl --install

    Reboot your PC when prompted.

  2. Install Ubuntu:

    wsl --install -d <distribution name>
    • After reboot, open the Microsoft Store and install Ubuntu (latest LTS version).
    • Launch Ubuntu from the Start menu to complete setup (create a username/password).
    • If you encounter any issues during the installation, you can refer to the official Microsoft documentation for troubleshooting: https://learn.microsoft.com/en-us/windows/wsl/install

Step 2: Update Ubuntu

sudo apt update && sudo apt upgrade -y

Step 3: Install Python 3 and Conda

  1. Python 3 (already pre-installed in Ubuntu):
    Verify with:

    python3 --version

  2. Install Miniconda:

    wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
chmod +x Miniconda3-latest-Linux-x86_64.sh
./Miniconda3-latest-Linux-x86_64.sh

    Follow prompts (agree to license, install to default location, and allow conda init).
    Close/reopen the terminal afterward.

Step 4: Create a Conda Environment for QE

  1. Create and activate qe_env:

    conda create --name qe_env python=3.9 -y
conda activate qe_env

  2. Install Quantum ESPRESSO:

    conda install conda-forge::qe -y
conda install conda-forge::qe-tools -y

Step 5: Transfer Data from External Drive to WSL

  1. Access External Drive:

    • Connect your external drive (e.g., D: or E:).
    • In WSL, navigate to the drive: 
      cd /mnt/[drive_letter]/   # e.g., cd /mnt/e/
      Use ls to view files.

  2. Copy Files to WSL:

    mkdir ~/qe_data   # Create a directory in WSL home
cp -r /mnt/e/path/to/data/* ~/qe_data   # Copy files

Step 6: Run QE in WSL

  1. Activate the Conda environment:

    conda activate qe_env

  2. Navigate to your data:

    cd ~/qe_data

  3. Run QE Commands:
    Example for pw.x:

    pw.x -input input_file.in > output_file.out

Data Management Tips

  • Mount External Drives: All Windows drives are auto-mounted under /mnt/[drive_letter].
  • Performance: For large files, work directly in WSL’s native file system (~/ or /home/) for faster I/O.
  • Backup: Copy results back to Windows using: 
    cp ~/qe_data/output_file.out /mnt/c/Users/YourName/Desktop/

Troubleshooting

  1. QE Not Found:
    Ensure quantum-espresso is installed in the active Conda environment.
    Verify with:

    conda list | grep espresso

  2. Permission Denied:
    Run:

    sudo chmod -R 755 ~/qe_data

  3. MPI Issues:
    Install MPI libraries:

    sudo apt install openmpi-bin libopenmpi-dev

  4. GUI Tools (XCrySDen, etc.):
    Install X Server for Windows (e.g., VcXsrv) to display Linux GUI apps.

Compile QE from Source (Optional)

  1. Install dependencies:

    sudo apt install gfortran libfftw3-dev libopenmpi-dev libblas-dev liblapack-dev

  2. Clone QE repository:

    git clone https://github.com/QEF/q-e.git
cd q-e

  3. Configure and compile:

    ./configure
make all