diff --git a/o/OpenMX/OpenMX-3.9-foss-2022b.eb b/o/OpenMX/OpenMX-3.9-foss-2022b.eb index f8cbcab1..13626d79 100644 --- a/o/OpenMX/OpenMX-3.9-foss-2022b.eb +++ b/o/OpenMX/OpenMX-3.9-foss-2022b.eb @@ -42,15 +42,37 @@ dependencies = [ ('ELPA', '2022.05.001'), ('FFTW', '3.3.10'), ('OpenMPI', '4.1.4'), +<<<<<<< HEAD +<<<<<<< HEAD ('OpenBLAS', '0.3.21'), +======= +>>>>>>> 68e9d9eacfeb69e5e35ca50c309124a475ebae50 +======= + ('OpenBLAS', '0.3.21'), +>>>>>>> 3938b9c60bc59d837f27e5fa487de341ea90a72f ] files_to_copy = [ +<<<<<<< HEAD +<<<<<<< HEAD + ('%(sourcepath)s/*', '%(builddir)s/openmx3.9/source'), +======= + ('%(sourcepath)s/patch3.9.9.tar.gz', '%(builddir)s/openmx3.9/source'), +>>>>>>> 68e9d9eacfeb69e5e35ca50c309124a475ebae50 + ('%(sourcepath)s/kpoint.in', '%(sourcepath)s/openmx3.9/work') +] + +#build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && make CFLAGS="-O3 -no-prec-div -fopenmp"' + + +<<<<<<< HEAD +======= ('%(sourcepath)s/patch3.9.9.tar.gz', '%(builddir)s/openmx3.9/source'), ('%(sourcepath)s/kpoint.in', '%(sourcepath)s/openmx3.9/work') ] +>>>>>>> 3938b9c60bc59d837f27e5fa487de341ea90a72f #build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && make CFLAGS="-O3 -fopenmp"' @@ -71,6 +93,17 @@ buildopts = 'CFLAGS="-O3 -fopenmp" \ LIBS="-L/apps/all/OpenBLAS/0.3.21-GCC-12.2.0/lib -lopenblas -L/apps/all/FFTW/3.3.10-GCC-12.2.0/lib -lfftw3 -L/apps/all/ELPA/2022.05.001-foss-2022b/lib -lelpa -lpthread -lm -ldl" \ MPIFC=mpif90 \ MPICC=mpicc' +<<<<<<< HEAD +======= +build_cmd = 'cd /dev/shm/easybuild/build/OpenMX/3.9/foss-2022b/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && make CFLAGS="-O3 -fopenmp"' + +# The third party packages should be installed separately and added as +# dependencies. The exception is w90, which is force built +#buildopts = 'all' +>>>>>>> 68e9d9eacfeb69e5e35ca50c309124a475ebae50 + +======= +>>>>>>> 3938b9c60bc59d837f27e5fa487de341ea90a72f # parallel build tends to fail parallel = 0