diff --git a/e/ELPA/ELPA-2018.05.001-foss-2022b.eb b/e/ELPA/ELPA-2018.05.001-foss-2022b.eb new file mode 100644 index 00000000..4c01871f --- /dev/null +++ b/e/ELPA/ELPA-2018.05.001-foss-2022b.eb @@ -0,0 +1,36 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Authors:: Inge Gutheil , Alan O'Cais +# License:: MIT/GPL +# +## + +name = 'ELPA' +version = '2018.05.001' + +homepage = 'https://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications .""" + +toolchain = {'name': 'foss', 'version': '2022b'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['a76c3402eb9d1c19b183aedabde8c20f4cfa4692e73e529384207926aec04985'] + +builddependencies = [ + ('Autotools', '20220317'), + # remove_xcompiler script requires 'python' command, + ('Python', '3.10.8'), +] + +buildopts = 'FCFLAGS="-fallow-argument-mismatch"' + + +# When building in parallel, the file test_setup_mpi.mod is sometimes +# used before it is built, leading to an error. This must be a bug in +# the makefile affecting parallel builds. +maxparallel = 1 + +moduleclass = 'math' diff --git a/m/MRCC/MRCC-2023-08-intel-2021b.eb b/m/MRCC/MRCC-2023-08-intel-2021b.eb index a2f565a7..08f3f88c 100644 --- a/m/MRCC/MRCC-2023-08-intel-2021b.eb +++ b/m/MRCC/MRCC-2023-08-intel-2021b.eb @@ -13,7 +13,8 @@ toolchain = {'name': 'intel', 'version': '2021b'} sources = ['mrcc.2023-08-28.tar.gz'] -checksums = ['8c07f9e7b2b63f3a9f02bba0d5b3b5b36a5c9f50f3fbcf4e923f0aae6d8e0c5d'] +# checksums = ['8c07f9e7b2b63f3a9f02bba0d5b3b5b36a5c9f50f3fbcf4e923f0aae6d8e0c5d'] +checksums = ['fbeaed93c1e4a1137d3940ef6eb1cd3a12e42ea50db6c9a746d5a96d0c2ec854'] dependencies = [ ('libfabric', '1.13.2'), @@ -21,14 +22,6 @@ dependencies = [ ] -#files_to_copy = [ -<<<<<<< HEAD - # (['*'], 'bin'), -======= - # (['*'], 'bin'), ->>>>>>> 9c166a31255ca3843c5be0562044068efc0b620c -#] - sanity_check_paths = { 'files': ['prog/mrcc'], @@ -40,13 +33,6 @@ sanity_check_paths = { buildcmd = './apps/all/MRCC/2023.08-intel-2021b/ Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc' -<<<<<<< HEAD -#build_cmd = './apps/all/MRCC/2023.08-intel-2021b/bin/build.mrcc Intel -pOMP -pMPI=OpenMPI -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc -j 72' -#build_cmd = './build.mrcc Intel -pOMP -pMPI=OpenMPI -f${SOURCES[0].installdir}/prog/mrcc -j 72' -#build_cmd = '.${INSTALLDIR}/bin/build.mrcc -f${INSTALLDIR}/prog/mrcc' - -======= ->>>>>>> 9c166a31255ca3843c5be0562044068efc0b620c moduleclass = 'chem' diff --git a/o/OpenMX/OpenMX-3.9-foss-2022b.eb b/o/OpenMX/OpenMX-3.9-foss-2022b.eb index 6c1ee0d3..f8cbcab1 100644 --- a/o/OpenMX/OpenMX-3.9-foss-2022b.eb +++ b/o/OpenMX/OpenMX-3.9-foss-2022b.eb @@ -1,5 +1,6 @@ # IT4Innovations # LK 2023 +# BS edit name = 'OpenMX' version = '3.9' @@ -41,6 +42,7 @@ dependencies = [ ('ELPA', '2022.05.001'), ('FFTW', '3.3.10'), ('OpenMPI', '4.1.4'), + ('OpenBLAS', '0.3.21'), ] @@ -49,16 +51,27 @@ files_to_copy = [ ('%(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"' +#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"' + + +#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 && sed -i "s|-I/opt/intel/mkl/include/fftw|-I/apps/all/FFTW/3.3.10-GCC-12.2.0/include|g" makefile && sed -i "s|-I./elpa-2018.05.001|-I/apps/all/ELPA/2022.05.001-foss-2022b/include|g" makefile && make CFLAGS=\"-O3 -fopenmp\"' -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' +build_cmd = 'cd %(builddir)s/openmx3.9/source && make' +buildopts = 'CFLAGS="-O3 -fopenmp" \ + FCFLAGS="-O3 -fopenmp -fno-range-check -fdefault-real-8 -fdefault-double-8 -fallow-argument-mismatch" \ + CC="mpicc -O3 -fopenmp -I/apps/all/FFTW/3.3.10-GCC-12.2.0/include" \ + FC="mpif90 -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' # parallel build tends to fail -parallel = 1 +parallel = 0 moduleclass = 'chem'