modified: h/HDF5/HDF5-1.10.6-intel-2020a.eb

new file:   n/netCDF/netCDF-4.7.4-intel-2020b.eb
	new file:   s/Siesta/Siesta-4.1.5-intel-2020b.eb

h/HDF5/HDF5-1.10.6-intel-2020a.eb

@@ -24,6 +24,6 @@ configopts = '--enable-fortran --enable-fortran 2003 --enable-fortran2003 --enab
 # AMD/intel cpu
 import os
 if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
-   prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
+   prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
 
 moduleclass = 'data'

n/netCDF/netCDF-4.7.4-intel-2020b.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 2020
+
+name = 'netCDF'
+version = '4.7.4'
+
+homepage = 'http://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}
+
+sources = ['v%(version)s.tar.gz']
+source_urls = [
+    'https://github.com/Unidata/netcdf-c/archive/'
+]
+
+dependencies = [
+    ('HDF5', '1.10.6', '-parallel'),
+    ('cURL', '7.76.0', '', True),
+    ('Szip', '2.1.1'),
+]
+
+builddependencies = [
+    ('CMake', '3.20.1', '', True),
+    ('Doxygen', '1.8.20'),
+]
+
+# make sure both static and shared libs are built
+configopts = [
+    "-DBUILD_SHARED_LIBS=OFF ",
+    "-DBUILD_SHARED_LIBS=ON ",
+]
+
+moduleclass = 'data'

s/Siesta/Siesta-4.1.5-intel-2020b.eb

@@ -0,0 +1,23 @@
+# !!! --include-easyblocks /apps/easybuild/python/easybuild/easyblocks/s/siesta.py !!!
+# IT4Innovations
+# LK 2021
+
+#easyblock = 'siesta'
+name = 'Siesta'
+version = '4.1.5'
+
+homepage = 'http://departments.icmab.es/leem/siesta'
+description = """SIESTA is both a method and its local_computer program implementation, to perform efficient electronic
+ structure calculations and ab initio molecular dynamics simulations of molecules and solids. This version si local_compiled
+ with OpenMP and MPI support."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = ['https://gitlab.com/siesta-project/siesta/-/archive/v%(version)s/']
+sources = ['siesta-v%(version)s.tar.gz']
+checksums = ['ff307cd00a6db4701e309ce22d63166c']
+
+dependencies = [('netCDF-Fortran', '4.5.3')]
+
+moduleclass = 'phys'