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

modified:   m/MRCC/MRCC-2023-08-intel-2021b.eb
	modified:   o/OpenMX/OpenMX-3.9-foss-2022b.eb

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 <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'

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'
 
 

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'