Merge branch 'it4i-barbora'

i/IOTK/IOTK-1.2.2-intel-2020b.eb

@@ -0,0 +1,38 @@
+# IT4Innovations
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'IOTK'
+version = '1.2.2'
+
+homepage = 'https://github.com/QEF/iotk/tree/master/iotk'
+description = """The input/output tool kit (IOTK) is a Fortran90 library intended to provide a
+simplified access to tagged files formatted using some specific rule."""
+
+source_urls = ['https://github.com/yambo-code/yambo/files/962173']
+sources = ['iotk-y1.2.2.tar.gz']
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+
+patches = ['IOTK-intel-2020a.patch']
+
+with_configure = True
+
+buildopts = 'all'
+
+maxparallel = 1
+
+files_to_copy = [
+        (['include/*'], 'include'),
+        (['src/*.x'], 'bin'),
+        (['src/*.a'], 'lib'),
+        (['src/*'], 'src'),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['bin', 'include', 'lib'],
+}
+
+moduleclass = 'lib'

n/netCDF-Fortran/netCDF-Fortran-4.5.3-intel-2020b.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2021
+# LK
+
+name = 'netCDF-Fortran'
+version = '4.5.3'
+
+homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
+description = """NetCDF (network Common Data Form) is a set of software libraries
+ and machine-independent data formats that support the creation, access, and sharing of array-oriented
+ scientific data."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [
+    ('M4', '1.4.18'),
+]
+
+dependencies = [('netCDF', '4.7.4')]
+
+# (too) parallel build fails, but single-core build is fairly quick anyway (~1min)
+parallel = 1
+
+moduleclass = 'data'

y/Yambo/Yambo-5.0.0-intel-2020a.eb

@@ -0,0 +1,54 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'Yambo'
+version = '5.0.0'
+
+homepage = 'http://www.yambo-code.org'
+description = """Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics.
+ Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/yambo-code/yambo/archive']
+sources = ["%(version)s.tar.gz"]
+
+dependencies = [
+        ('netCDF-Fortran', '4.5.2'),
+        ('libxc', '2.2.3'),
+        ('IOTK', '1.2.2'),
+]
+
+#with_configure = True
+
+#configopts = 'CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" '
+#configopts += '--with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" '
+#configopts += '--with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" '
+#configopts += '--with-netcdf-libs="-lnetcdff -lnetcdf" '
+#configopts += '--with-hdf5-path=$EBROOTHDF5 '
+#configopts += '--with-libxc-path=$EBROOTLIBXC '
+#configopts += '--enable-iotk '
+#onfigopts += '--with-iotk-path=$EBROOTIOTK '
+#configopts += '--enable-dp --enable-memory-profile --disable-open-mp '
+
+prebuildopts = './configure --build=x86_64-pc-linux-gnu  --host=x86_64-pc-linux-gnu CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" --with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" --with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" --with-netcdf-libs="-lnetcdff -lnetcdf" --with-hdf5-path=$EBROOTHDF5 --with-libxc-path=$EBROOTLIBXC --enable-iotk --with-iotk-path=$EBROOTIOTK --enable-dp --enable-memory-profile --disable-open-mp && '
+
+buildopts = 'all'
+
+parallel = 1
+
+files_to_copy = [
+        (['bin/*'], 'bin'),
+        (['lib/*.a'], 'lib'),
+        (['include/*'], 'include'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'ypp']],
+    'dirs': []
+}
+
+moduleclass = 'phys'