new file: c/CP2K/CP2K-5.1-intel-2017c.eb

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

c/CP2K/CP2K-5.1-intel-2017c.eb

@@ -0,0 +1,41 @@
+# IT4Innovations 2019
+
+name = 'CP2K'
+version = '5.1'
+
+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',
+]
+
+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'

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

@@ -24,7 +24,7 @@ checksums = [
 
 dependencies = [
     ('Libint', '1.1.6'),
-    ('libxc', '4.3.4'),
+#    ('libxc', '4.3.4'),
     ('libxsmm', '1.8.3'),
     ('FFTW', '3.3.8'),
     ('PLUMED', '2.4.2'),
@@ -32,7 +32,7 @@ dependencies = [
 
 builddependencies = [
     ('flex', '2.6.4', '', True),
-    ('Bison', '3.3.2', '', True),
+    ('Bison', '3.0.4', '', True),
 ]
 
 # values to use here are +1 those used for building Libint
@@ -42,4 +42,6 @@ extradflags = "-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5"
 # regression test reports failures
 ignore_regtest_fails = True
 
+parallel = 1
+
 moduleclass = 'chem'