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doc: QE install: fix typos, add cmake note
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build_total_energy_energy_module.sh -> build_total_energy_energy.sh

Link to githuv issue documenting issues when building QE with cmake.
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elcorto committed Jun 21, 2024
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23 changes: 15 additions & 8 deletions docs/source/install/installing_qe.rst
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Expand Up @@ -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
**********************
Expand All @@ -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
<https://github.com/mala-project/mala/issues/468>`_. 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
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