From 9aa1629f67829786f94205f791f58efca8324c4a Mon Sep 17 00:00:00 2001 From: Steve Schmerler Date: Fri, 21 Jun 2024 11:00:37 +0200 Subject: [PATCH] doc: QE install: fix typos, add cmake note build_total_energy_energy_module.sh -> build_total_energy_energy.sh Link to githuv issue documenting issues when building QE with cmake. --- docs/source/install/installing_qe.rst | 23 +++++++++++++++-------- 1 file changed, 15 insertions(+), 8 deletions(-) diff --git a/docs/source/install/installing_qe.rst b/docs/source/install/installing_qe.rst index 3b426ba48..9ff514c7a 100644 --- a/docs/source/install/installing_qe.rst +++ b/docs/source/install/installing_qe.rst @@ -4,24 +4,25 @@ Installing Quantum ESPRESSO (total energy module) Prerequisites ************* -To 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. +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. 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_energy_module.sh`` +``--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_energy_module.sh``. If you have, say, the MKL library, +``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_energy_module.sh`` to use the same libraries! +``build_total_energy_module.sh`` to use the same libraries! Build Quantum ESPRESSO ********************** @@ -35,10 +36,16 @@ Build Quantum ESPRESSO * 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_energy_module.sh /path/to/your/q-e``. +* 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