new file: e/ELPA/ELPA-2018.11.001-intel-2017c.eb

new file:   l/libxc/libxc-4.3.4-intel-2017c.eb
	new file:   q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-intel-2017c.eb

e/ELPA/ELPA-2018.11.001-intel-2017c.eb

@@ -0,0 +1,20 @@
+# IT4Innovations 2019
+
+name = 'ELPA'
+version = '2018.11.001'
+
+homepage = 'http://elpa.rzg.mpg.de'
+description = """Eigenvalue SoLvers for Petaflop-Applications ."""
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['cc27fe8ba46ce6e6faa8aea02c8c9983052f8e73a00cfea38abf7613cb1e1b16']
+
+builddependencies = [
+    ('Autotools', '20180311', '', True),
+]
+
+moduleclass = 'math'

l/libxc/libxc-4.3.4-intel-2017c.eb

@@ -0,0 +1,51 @@
+# IT4Innovations 2019
+
+easyblock = 'CMakeMake'
+
+name = 'libxc'
+version = '4.3.4'
+
+homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
+description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
+ The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+
+source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/']
+sources = [SOURCE_TAR_GZ]
+patches = ['libxc-%(version)s_rename-F03.patch']
+checksums = [
+    'a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337',  # libxc-4.3.4.tar.gz
+    'e494be3ca2026998f2dd7c6b03a4e662f204fd3d963271e588f9f0d5739e76b5',  # libxc-4.3.4_rename-F03.patch
+]
+
+builddependencies = [
+    ('CMake', '3.14.1', '', True),
+    ('Perl', '5.28.1', '', ('GCC', '6.3.0-2.27')),
+]
+
+separate_build_dir = True
+
+# rename *.F03 source file since Intel Fortran compiler doesn't like that extension
+# also requires patch file to rename file in CMakeLists.txt and src/Makefile.in
+preconfigopts = "mv ../libxc-%(version)s/src/libxc_master.F03 ../libxc-%(version)s/src/libxc_master_F03.F90 && "
+
+common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
+
+# perform iterative build to get both static and shared libraries
+configopts = [
+    common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
+    common_configopts + ' -DBUILD_SHARED_LIBS=ON',
+]
+
+parallel = 1
+
+runtest = 'test'
+
+sanity_check_paths = {
+    'files': ['bin/xc-info', 'bin/xc-threshold'] +
+             ['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
+    'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
+}
+
+moduleclass = 'chem'

q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-intel-2017c.eb

@@ -0,0 +1,44 @@
+# IT4Innovations 2019
+
+name = 'QuantumESPRESSO'
+version = '6.4.1'
+
+homepage = 'https://www.quantum-espresso.org'
+description = """Quantum ESPRESSO  is an integrated suite of computer codes
+ for electronic-structure calculations and materials modeling at the nanoscale.
+ It is based on density-functional theory, plane waves, and pseudopotentials
+  (both norm-conserving and ultrasoft).
+"""
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = [
+    'https://github.com/QEF/q-e/releases/download/qe-%(version)s/',
+    'https://github.com/wannier-developers/wannier90/archive/'
+]
+sources = [
+    'qe-%(version)s_release_pack.tgz',
+    {'filename': 'wannier90-3.0.0.tar.gz', 'download_filename': 'v3.0.0.tar.gz'},
+]
+patches = [('backports-%(version)s.diff', 'qe-%(version)s')]
+checksums = [
+    'a9b19cf620656d89a83c1abdf87fbfd66a7d011e6153fa6db2dc207bf25f138a',  # qe-6.4.1_release_pack.tgz
+    'f196e441dcd7b67159a1d09d2d7de2893b011a9f03aab6b30c4703ecbf20fe5b',  # wannier90-3.0.0.tar.gz
+    'f49c9c9300f25364275e6f38f39125769c2ff7d384bd1cf12e75c6d1ea88c554',  # backports-6.4.1.diff
+]
+
+dependencies = [
+    ('HDF5', '1.10.5'),
+    ('ELPA', '2018.11.001'),
+    ('libxc', '4.3.4'),
+]
+
+# The third party packages should be installed separately and added as
+# dependencies.  The exception is w90, which is force built
+buildopts = 'all gwl xspectra couple epw w90'
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'