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/bin/rm -rf $build_dir
# Create a module file
cat >$modules_dir/$packageID <<EOF
#%Module
#
# Module generated by the install script
#
module-whatis "Description: GPAW $GPAW_version with ase $ase_version: UEABS benchmark configuration with Python $python_version, numpy-$numpy_version, scipy-$scipy_version, libxc $libxc_version and FFTW $fftw_version."
conflict GPAW
#module unload intel-mkl
#module unload intel-mpi
#module unload intel
module load $compiler_module
module load $mpi_module
module load $math_module
prepend-path PATH "$install_dir/bin"
prepend-path LD_LIBRARY_PATH "$install_dir/lib"
prepend-path LIBRARY_PATH "$install_dir/lib"
prepend-path PYTHONPATH "$install_dir/lib/python$py_maj_min/site-packages"
setenv GPAW_SETUP_PATH "$install_dir/share/gpaw-setups"
proc ModuleHelp {} {
puts stderr "
Description
===========
GPAW $GPAW_version for the UEABS benchmark.
Configuration:
* Parallel GPAW $GPAW_version with ase $ase_version
* Using FFTW for the FFT computations and MKL for the BLAS/Lapack
* Minimal use of system libraries or libraries that are installed
through package managers such as EasyBuild or Spack.
Detailed configuration:
* Compiler module: $compiler_module, used for all packages
* Python dependencies:
* zlib $zlib_version
* ncurses $ncurses_version
* readline $readline_version
* SQLite $sqlite_version
* libffi $libffi_version
* FFTW $fftw_version
* libxc $libxc_version
* Python $python_version
* Important Python packages: numpy-$numpy_version, scipy-$scipy_version, ase-$ase_version, gpaw-$GPAW_version
* Additional Python packages: wheel-$wheel_version, cython-$cython_version
* GPAW setups $GPAWsetups_version
Before loading the module you have to ensure that some modules in the default
environment are unloaded which could not be done reliably from this module:
module unload intel-mkl intel-mpi intel
More information
================
- Homepage: http://wiki.fysik.dtu.dk/gpaw
- Documentation:
- GPAW web-based documentation: https://wiki.fysik.dtu.dk/gpaw/
- Version information at https://gitlab.com/gpaw/gpaw/-/blob/$GPAW_version/doc/
- ASE web-based documentation: https://wiki.fysik.dtu.dk/ase/
"
return 0
}
EOF