Installing Quantum ESPRESSO (total energy module)

Prerequisites

To build and run the total energy module, you need a full Quantum ESPRESSO installation, for which to install the Python bindings. This module has been tested with version 7.2., the most recent version at the time of this release of MALA. Newer versions may work (untested), but installation instructions may vary.

Note

The build_total_energy_module.sh script uses meson and ninja as a build system, which may cause problems with older python versions (i.e., 3.10.* and 3.11.*). If you encounter problems, please use build_total_energy_module_legacy.sh located in the same folder.

Make sure you have an (MPI-aware) F90 compiler such as mpif90 (e.g. Debian-ish machine: apt install openmpi-bin, on an HPC cluster something like module load openmpi gcc). Make sure to use the same compiler for QE and the extension. This should be the default case, but if problems arise you can manually select the compiler via --f90exec= in build_total_energy_module.sh

We assume that QE’s configure script will find your system libs, e.g. use -lblas, -llapack and -lfftw3. We use those by default in build_total_energy_module.sh. If you have, say, the MKL library, you may see configure use something like -lmkl_intel_lp64 -lmkl_sequential -lmkl_core when building QE. In this case you have to modify build_total_energy_module.sh to use the same libraries!

Build Quantum ESPRESSO

  • Download QE 7.2: https://gitlab.com/QEF/q-e/-/releases/qe-7.2

  • Change to the main QE directory (default: q-e-qe-7.2, you can rename this directory as you wish)

  • Run ./configure CFLAGS="-fPIC" CPPFLAGS="-fPIC" FFLAGS="-fPIC"

  • Run make all (use make -j<your number of cores> all for a faster compilation process).

  • Change to the external_modules/total_energy_module directory of the MALA repository

Note

At the moment, building QE using cmake doesn’t work together with the build_total_energy_module.sh script. Please use the configure + make build workflow.

Installing the Python extension

  • Run build_total_energy_module.sh /path/to/your/q-e.

    • If the build is successful, a file named something like total_energy.cpython-39m-x86_64-linux-gnu.so will be generated. This is the Python extension module.

  • Add the external_modules/total_energy_module directory to your Python path, e.g. via export PYTHONPATH=/path/to/mala/external_modules/total_energy_module:$PYTHONPATH

  • Now you can use import total_energy to access the total energy module

  • The MALA test suite will test the total energy module