Installation¶
In order to install WEST you need to download Quantum ESPRESSO 7.3.
To compute absorption spectra (BSE), you also need to download and install Qbox.
Quantum ESPRESSO (QE) is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale, based on density-functional theory (DFT), plane waves (PW), and pseudopotentials (PP).
QE can be installed with HDF5 support. Currently the installation of QE with CMake is not supported by WEST. Configure QE by running the configure script that comes with the QE distribution. WEST requires MPI support. OpenMP and HDF5 are recommended, but optional. For large-scale calculations, ScaLAPACK and ELPA are also recommended. If all the environment variables (compilers, libraries etc.) have been set according to the QE configure guide, this would simply be:
$ git clone -b 'qe-7.3' --single-branch --depth 1 https://gitlab.com/QEF/q-e.git QEdir
$ cd QEdir
$ git clone -b 'v6.0.0' --single-branch --depth 1 https://github.com/west-code-development/West.git West
$ ./configure
Note
Note that since v4.0.0 WEST requires dynamic linking and Python3.
It’s now time to create the pw.x, wstat.x, wfreq.x, and westpp.x executables by doing:
$ cd QEdir
$ make pw
$ cd QEdir/West
$ make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`"
$ make all
You have succefully installed QE and WEST if you see the executables pw.x, wstat.x, wfreq.x, and westpp.x created in the QEdir/bin directory.
$ ls QEdir/bin/
pw.x
wstat.x
wfreq.x
westpp.x
... (other content) ...
Congratulations, you are all set for running QE and WEST!