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new file: e/ELPA/ELPA-2018.05.001-foss-2022b.eb

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modified:   m/MRCC/MRCC-2023-08-intel-2021b.eb
	modified:   o/OpenMX/OpenMX-3.9-foss-2022b.eb
This commit is contained in:
Lukas Krupcik 2024-08-19 10:36:28 +02:00
commit 3938b9c60b
3 changed files with 54 additions and 19 deletions
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36
e/ELPA/ELPA-2018.05.001-foss-2022b.eb Normal file
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@ -0,0 +1,36 @@
##
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
#
# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de>, Alan O'Cais <a.ocais@fz-juelich.de>
# 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'

18
m/MRCC/MRCC-2023-08-intel-2021b.eb
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@ -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'

19
o/OpenMX/OpenMX-3.9-foss-2022b.eb
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@ -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'