Merge branch 'it4i-barbora'

a/ABINIT/ABINIT-9.2.1-foss-2020a.eb

@@ -0,0 +1,58 @@
+# IT4Innovations 2020
+# LK
+#
+easyblock = 'ConfigureMake'
+
+name = 'ABINIT'
+version = '9.2.1'
+
+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': 'foss', 'version': '2020a'}
+toolchainopts = {'usempi': True, 'pic': True}
+
+source_urls = ['https://www.abinit.org/sites/default/files/packages/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['4aa2deaeec385ff1624669a59768e1a6655f6367f8f109e69944244e000142a0']
+
+dependencies = [
+    ('libxc', '4.3.4'),
+    ('netCDF-Fortran', '4.5.2'),
+]
+
+# Ensure MPI.
+configopts = '--with-mpi="yes" --enable-openmp="no" --enable-mpi-io --enable-mpi-inplace '
+
+# BLAS/Lapack
+configopts += '--with-linalg-flavor="openblas"  LINALG_LIBS="-L${EBROOTOPENBLAS}/lib -lopenblas" '
+
+# FFTW3 support
+configopts += '--with-fft-flavor=fftw3 FFTW3_LIBS="-L${EBROOTFFTW} -lfftw3f -lfftw3" '
+
+# libxc support
+configopts += '--with-libxc=${EBROOTLIBXC} '
+
+# hdf5/netcdf4.
+configopts += 'with_netcdf="${EBROOTNETCDF}" '
+configopts += 'with_netcdf_fortran="${EBROOTNETCDFMINFORTRAN}" '
+configopts += 'with_hdf5="${EBROOTHDF5}" '
+
+# make sure --free-line-length-none is added to FCFLAGS
+configopts += 'FCFLAGS="${FCFLAGS} --free-line-length-none" '
+
+# `make check` is just executing some basic unit tests.
+# In principle, one should run `make tests_v1`` to have some basic validation
+# but it seems it's not possible to execute abinit at the end of the build
+# due to missing dynamic libs (e.g. libxc)
+runtest = "check"
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'chem'

a/ABINIT/ABINIT-9.2.1-intel-2020a.eb

@@ -0,0 +1,48 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'ABINIT'
+version = '9.2.1'
+
+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': '2020a'}
+toolchainopts = {'usempi': True, 'pic': True}
+
+source_urls = ['https://www.%(namelower)s.org/sites/default/files/packages/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['4aa2deaeec385ff1624669a59768e1a6655f6367f8f109e69944244e000142a0']
+
+builddependencies = [
+    ('Python', '3.8.2', '', ('GCCcore', '9.3.0')),
+]
+dependencies = [
+    ('libxc', '4.3.4'),
+    ('netCDF-Fortran', '4.5.2'),
+]
+
+# Ensure MPI with intel wrappers.
+configopts = '--with-mpi --enable-openmp="yes" --enable-mpi-io --enable-mpi-inplace '
+configopts += 'FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
+configopts += '--with-linalg-flavor=mkl --with-fft-flavor=dfti '
+configopts += '--with-libxc=${EBROOTLIBXC} with_netcdf="${EBROOTNETCDF}" '
+configopts += 'with_netcdf_fortran="${EBROOTNETCDFMINFORTRAN}" with_hdf5="${EBROOTHDF5}" '
+
+# abinit must be run under mpirun with Intel MPI included in intel/2020a
+pretestopts = "sed -i 's@./%(namelower)s testin@mpirun -np 1 ./%(namelower)s testin@g' Makefile && "
+# '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/%(namelower)s', 'bin/aim', 'bin/cut3d', 'bin/conducti', 'bin/mrgddb', 'bin/mrgscr', 'bin/optic'],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'chem'