new file: c/CP2K/CP2K-6.1-intel-2017c.eb

modified:   f/FFTW/FFTW-3.3.8-intel-2017c.eb
	new file:   l/Libint/Libint-1.1.6-intel-2017c.eb
	modified:   l/libxc/libxc-4.3.4-intel-2017c.eb
	new file:   l/libxsmm/libxsmm-1.8.3-intel-2017c.eb
	modified:   p/PLUMED/PLUMED-2.4.2-intel-2017c.eb

c/CP2K/CP2K-6.1-intel-2017c.eb

@@ -0,0 +1,45 @@
+# IT4Innovations 2019
+
+name = 'CP2K'
+version = '6.1'
+
+homepage = 'http://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials. """
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = [
+    'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
+]
+checksums = [
+    'af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b',  # cp2k-6.1.tar.bz2
+    '02475cbe24c8d4ba27037c826adf8a534cad634c3c4e02c21d743f5284516bda',  # CP2K-2.4.0-fix_compile_date_lastsvn.patch
+]
+
+dependencies = [
+    ('Libint', '1.1.6'),
+    ('libxc', '4.3.4'),
+    ('libxsmm', '1.8.3'),
+    ('FFTW', '3.3.8'),
+    ('PLUMED', '2.4.2'),
+]
+
+builddependencies = [
+    ('flex', '2.6.4', '', True),
+    ('Bison', '3.3.2', '', True),
+]
+
+# values to use here are +1 those used for building Libint
+# see https://github.com/cp2k/cp2k/blob/master/cp2k/tools/hfx_tools/libint_tools/README_LIBINT
+extradflags = "-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5"
+
+# regression test reports failures
+ignore_regtest_fails = True
+
+moduleclass = 'chem'

f/FFTW/FFTW-3.3.8-intel-2017c.eb

@@ -1,3 +1,5 @@
+# IT4Innovations 2019
+
 name = 'FFTW'
 version = '3.3.8'
 

l/Libint/Libint-1.1.6-intel-2017c.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 2019
+
+name = 'Libint'
+version = '1.1.6'
+
+homepage = 'https://sourceforge.net/p/libint/'
+description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
+ matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+toolchainopts = {'pic': True}
+
+sources = ['release-%s.tar.gz' % '-'.join(version.split('.'))]
+source_urls = ['https://github.com/evaleev/libint/archive/']
+
+builddependencies = [
+   ('Autotools', '20180311', '', True)
+]
+
+preconfigopts = "aclocal -I lib/autoconf && libtoolize && autoconf && "
+
+configopts = "--enable-deriv --enable-r12"
+
+sanity_check_paths = {
+    'files': [
+        'include/lib%(x)s/lib%(x)s.h' %
+        {
+            'x': x} for x in [
+                'deriv', 'int', 'r12']] + [
+                    'include/libint/hrr_header.h', 'include/libint/vrr_header.h'] + [
+                        'lib/lib%s.%s' %
+                        (x, y) for x in [
+                            'deriv', 'int', 'r12'] for y in [
+                                'a', SHLIB_EXT]], 'dirs': [], }
+
+moduleclass = 'chem'

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

@@ -20,7 +20,7 @@ checksums = [
 ]
 
 builddependencies = [
-    ('CMake', '3.14.1', '', True),
+    ('CMake', '3.16.0', '-rc3', True),
     ('Perl', '5.28.1', '', ('GCC', '6.3.0-2.27')),
 ]
 

l/libxsmm/libxsmm-1.8.3-intel-2017c.eb

@@ -0,0 +1,32 @@
+# IT4Innovatios 2019
+
+easyblock = 'ConfigureMake'
+
+name = 'libxsmm'
+version = '1.8.3'
+
+homepage = 'https://github.com/hfp/libxsmm'
+description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
+targeting Intel Architecture (x86)."""
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+
+sources = ['%(version)s.tar.gz']
+source_urls = ['https://github.com/hfp/libxsmm/archive/']
+
+# install both static and dynamic version
+installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
+
+skipsteps = ['configure']
+maxparallel = 1
+
+sanity_check_paths = {
+    'files': [
+        'bin/libxsmm_gemm_generator',
+        'include/libxsmm.h',
+        'lib/libxsmm.a',
+        'lib/libxsmm.%s' %
+        SHLIB_EXT],
+    'dirs': ['share']}
+
+moduleclass = 'math'

p/PLUMED/PLUMED-2.4.2-intel-2017c.eb

@@ -1,4 +1,4 @@
-# IT4Innovations 2018
+# IT4Innovations 2019
 
 easyblock = 'ConfigureMake'