Newer
Older
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
export MPICC=mpicc
export CFLAGS="-std=c99 $opt_level $proc_opt_flags $fp_opt_flags -qno-openmp-simd"
echo -e "\n###\n### Calling setup.py build for GPAW...\n###\n"
python$py_maj_min setup.py build -j $parallel
# Install GPAW
echo -e "\n###\n### Calling pip$py_maj_min install for GPAW...\n###\n"
pip$py_maj_min install --prefix="$install_dir" --no-deps --ignore-installed --no-build-isolation .
# Brief test
# Does not work on irene, results in a OFI error message.
cd $build_dir
#python$py_maj_min -c "import gpaw"
# Clean-up
unset CC
unset MPICC
unset CFLAGS
echo -e "\n### Finishing gpaw installation...\n"
################################################################################
#
# Finish the install
#
echo -e "\n### Cleaning up and making the LUA-module GPAW-UEABS/$packageID...\n"
# Go to a different directory before cleaning up the build directory
cd $modules_dir
/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 $fftw_version."
conflict GPAW
module load flavor/buildtarget/x86_64
module load flavor/buildcompiler/intel/20
module load flavor/buildmpi/openmpi/4.0
module load feature/mkl/lp64
module load feature/mkl/vector/avx2
module load feature/openmpi/mpi_compiler/intel
module load intel/20.0.0
module load mpi/openmpi/4.0.5
module load scalapack/mkl/20.0.0
prepend-path PATH "$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 $GPAWsetups_version
More information
================
- Homepage: http://wiki.fysik.dtu.dk/gpaw
- Documentation:
- GPAW web-based documentation: https://wiki.fysik.dtu.dk/gpaw/
- Version information at https://gitlab.com/gpaw/gpaw/-/blob/$GPAW_version/doc/
- ASE web-based documentation: https://wiki.fysik.dtu.dk/ase/
"
return 0
}
EOF