balston

I'm investigating if the PSML branch of Siesta can be built with simple mods of the build script for the 4.0.2 version.

SIESTA can now be built using CMAKE which may make the build for us easier: https://gitlab.com/siesta-project/siesta/-/wikis/Installing-Siesta-With-CMake and we need to use the current development brach as the latest release 4.1.5...

I've been doing a test installation in my Scratch with our default (2018) Intel Compilers and MPI plus it also needed NetCDF modules so modules loaded are the following: ```...

Probably need to set: ``` SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 ``` to point to the Intel 2018 provided Scalapack or possibly SCALAPACK_LIBRARY and SCALAPACK_LIBRARY_DIR.

I'm now using: ``` cmake -S. -B_build -DCMAKE_INSTALL_PREFIX=$INSTALL_PREFIX -DSCALAPACK_LIBRARY_DIR=${MKLROOT}/lib/intel64 -DSCALAPACK_LIBRARY="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core" ``` and the configure step now completes with warnings.

My test build has finished compilation and linking.

Updating the previous build script to install the 5.0 Development version.

Build script run from _ccspapp_: ``` cd /shared/ucl/apps/build_scripts ./siesta-5.0-PSML_install 2>&1 | tee ~/Software/SIESTA/siesta-5.0-PSML_install.log-06012023 ``` No obvious errors.

Module file updated and now on Myriad. Uses the default 2018 Intel compilers and MPI plus the following module files: ``` module load hdf/5-1.10.2-impi/intel-2018 module load netcdf/4.9.0/intel-2018-update3 module load netcdf-fortran/4.5.4/intel-2018-update3...

User emailed and asked to test.