new file: a/ABINIT/ABINIT-9.4.2-intel-2021a.eb

modified:   o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.9-CUDA-11.4.1.eb

a/ABINIT/ABINIT-9.4.2-intel-2021a.eb

@@ -0,0 +1,78 @@
+
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'ABINIT'
+version = '9.4.2'
+
+homepage = 'https://www.abinit.org/'
+description = """
+ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of
+systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using
+pseudopotentials and a planewave or wavelet basis.
+"""
+
+toolchain = {'name': 'intel', 'version': '2021a'}
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
+else:
+   toolchainopts = {'usempi': True, 'pic': True}
+
+source_urls = ['https://www.abinit.org/sites/default/files/packages/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc']
+
+builddependencies = [
+    ('Python', '3.9.5'),
+]
+dependencies = [
+    ('libxc', '5.1.5'),
+    ('netCDF', '4.8.0'),
+    ('netCDF-Fortran', '4.5.3'),
+    ('HDF5', '1.10.7'),
+    ('Wannier90', '3.1.0'),
+]
+
+# Ensure MPI with intel wrappers.
+configopts = '--with-mpi="yes" --enable-mpi-io --enable-mpi-inplace'
+configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
+
+# Disable OpenMP
+configopts += '--enable-openmp="no" '
+
+# BLAS/Lapack from MKL
+configopts += '--with-linalg-flavor=mkl --with-optim-flavor="aggressive" '
+
+# FFTW from MKL
+configopts += '--with-fft-flavor=dfti '
+
+# libxc support
+configopts += '--with-libxc=${EBROOTLIBXC} '
+
+# hdf5/netcdf4 support
+configopts += '--with-netcdf="${EBROOTNETCDF}" '
+configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" '
+configopts += '--with-hdf5="${EBROOTHDF5}" '
+
+# Wannier90
+configopts += '--with-wannier90="${EBROOTWANNIER90}" '
+preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && '
+
+# Enable double precision for GW calculations
+configopts += '--enable-gw-dpc '
+
+# 'make check' is just executing some basic unit tests.
+# Also running 'make tests_v1' to have some basic validation
+runtest = "check && make test_v1"
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'chem'

o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.9-CUDA-11.4.1.eb

@@ -30,3 +30,15 @@ configopts += '--with-ucx=$EBROOTUCX '
 configopts += '--with-cuda=$EBROOTCUDACORE '
 
 moduleclass = 'mpi'
+
+#setenv("OMPI_MCA_btl_openib_if_include", "mlx5_0")
+#setenv("export OMPI_MCA_btl_openib_allow_ib", "1")
+#setenv("OMPI_MCA_pml", "^ucx")
+#setenv("OMPI_MCA_orte_base_help_aggregate", "0")
+import os
+if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_btl_openib_allow_ib': '1',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+                'OMPI_MCA_pml': '^ucx',
+   }