Merge pull request #552 from elcorto/feature-doc-lammps-gpu

doc: link to GPU usage docs from lammps install section

docs/source/advanced_usage/predictions.rst

@@ -40,6 +40,8 @@ Likewise, you can adjust the inference temperature via
             calculator.data_handler.target_calculator.temperature = ...
 
 
+.. _production_gpu:
+
 Predictions on GPU
 *******************
 
@@ -137,4 +139,3 @@ With the exception of the electronic density, which is saved into the ``.cube``
 format for visualization with regular electronic structure visualization
 software, all of these observables can be plotted with Python based
 visualization libraries such as ``matplotlib``.
-

docs/source/install/installing_lammps.rst

@@ -41,18 +41,24 @@ The MALA team recommends to build LAMMPS with ``cmake``. To do so
       * ``Kokkos_ARCH_GPUARCH=???``: Your GPU architecture (see see `Kokkos instructions <https://docs.lammps.org/Build_extras.html#kokkos-package>`_)
       * ``CMAKE_CXX_COMPILER=???``: Path to the ``nvcc_wrapper`` executable
         shipped with the LAMMPS code, should be at ``/your/path/to/lammps/lib/kokkos/bin/nvcc_wrapper``
-* For example, this configures the LAMMPS cmake build with Kokkos support
-  for an Intel Haswell CPU and an Nvidia Volta GPU, with MPI support:
+
+    For example, this configures the LAMMPS cmake build with Kokkos support
+    for an Intel Haswell CPU and an Nvidia Volta GPU, with MPI support:
 
       .. code-block:: bash
 
             cmake ../cmake -D PKG_KOKKOS=yes -D BUILD_MPI=yes -D PKG_ML-SNAP=yes -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ARCH_HSW=yes -D Kokkos_ARCH_VOLTA70=yes -D CMAKE_CXX_COMPILER=/path/to/lammps/lib/kokkos/bin/nvcc_wrapper -D BUILD_SHARED_LIBS=yes
 
+   .. note::
+      When using a GPU by setting ``parameters.use_gpu = True``, you *need* to
+      have a GPU version of ``LAMMPS`` installed. See :ref:`production_gpu` for
+      details.
 
 * Build the library and executable with ``cmake --build .``
   (Add ``--parallel=8`` for a faster build)
 
 
+
 Installing the Python extension
 ********************************
 

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
+   <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