Installing your own version of Quantum Espresso

These instructions are for users who need to install their own version of Quantum Espresso.

Step 1: Create a new directory where you want to install Quantum Espresso:

Step 2: Download the version of Quantum Espresso you want from the GitHub repo:

Step 3: Load the newer compiler module and configure it with custom flags.

• Configuration options

  • Compiling with MPI

  • Compiling with optimized libraries (boost & hdf5)

More configuration options can be found .

Step 4: If you are happy with the configure flags then install them by:

Step 5 (Optional): Adding QuantumEspresso to your path

Add the following lines to your ~/.bashrc

Restart the Oscar session or source .bashrc

Installing custom Addon patches for Quantum Espresso

There are various addons available for Quantum Espresso, in this tutorial, we will install - a computational library aimed at introducing environment effects to atomistic first-principles simulations.

The source code can be obtained from . The easiest way to incorporate these files into your build is to place them in the root directory of Quantum Espresso (~/data/quantum-espresso/src/q-e-qe-6.4). For example:

1. run the QE script addonpatch.sh with the -patch option:

2. run the Environ installation script with the -patch option:

3. run the QE script to regenerate modules’ dependencies:

4. re-compile, e.g.:

Installing with QMCPACK

1. Download QMCPACK

2. Copy *.diff and *.sh files from qmcpack to QE/src folder

3. Patch QuantumEspresso

4. Follow the steps above for Installing Quantum Espresso