Installing your own version of Quantum Espresso
These instructions are for users who need to install their own version of Quantum Espresso.
Do not load the 'quantumespresso' module. If you have a 'quantumespresso' module loaded, unload it:
module unloadquantumespresso
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 here.
The --prefix PATH will be replaced by your custom install location
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 Environ - a computational library aimed at introducing environment effects to atomistic first-principles simulations.
The source code can be obtained from this github repo. 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:
run the QE script addonpatch.sh with the -patch option:
run the Environ installation script with the -patch option:
run the QE script to regenerate modules’ dependencies:
re-compile, e.g.:
Installing with QMCPACK
Download QMCPACK
Copy *.diff and *.sh files from qmcpack to QE/src folder
Patch QuantumEspresso
Follow the steps above for Installing Quantum Espresso
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