{chem}[intel/2020a] CP2K v7.1, libxsmm v1.16.1, libxc-4.3.4

easybuild/easyconfigs/c/CP2K/CP2K-7.1-intel-2020a.eb

@@ -0,0 +1,34 @@
+name = 'CP2K'
+version = '7.1'
+
+homepage = 'https://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': '2020a'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['ccd711a09a426145440e666310dd01cc5772ab103493c4ae6a3470898cd0addb']
+
+dependencies = [
+    ('Libint', '2.6.0', '-lmax-6-cp2k'),
+    ('libxc', '4.3.4'),
+    ('libxsmm', '1.16.1'),
+    ('FFTW', '3.3.8'),
+    ('PLUMED', '2.6.0', '-Python-3.8.2'),
+]
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.5.3'),
+]
+
+# regression test reports handful of failures,
+# we're assuming those are OK to ignore...
+ignore_regtest_fails = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/l/libxc/libxc-4.3.4-iccifort-2020.1.217.eb

@@ -0,0 +1,55 @@
+easyblock = 'CMakeMake'
+
+name = 'libxc'
+version = '4.3.4'
+
+homepage = 'https://www.tddft.org/programs/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': 'iccifort', 'version': '2020.1.217'}
+
+source_urls = ['https://www.tddft.org/programs/libxc/down.php?file=%(version)s/']
+sources = [SOURCE_TAR_GZ]
+patches = [
+    'libxc-%(version)s_rename-F03.patch',
+    'libxc-%(version)s_lm-fix.patch',
+    'libxc-%(version)s_fix-CMakeLists.patch',
+]
+checksums = [
+    'a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337',  # libxc-4.3.4.tar.gz
+    'e494be3ca2026998f2dd7c6b03a4e662f204fd3d963271e588f9f0d5739e76b5',  # libxc-4.3.4_rename-F03.patch
+    'f2cae17533d3527e11cfec958a7f253872f7c5fcd104c3cffc02382be0ccfb9c',  # libxc-4.3.4_lm-fix.patch
+    '5a5e7d69729326e0d44e60b554ba6d8650a28958ec54b27a98757dc78a040946',  # libxc-4.3.4_fix-CMakeLists.patch
+]
+
+builddependencies = [
+    ('CMake', '3.16.4'),
+    ('Perl', '5.30.2'),
+]
+
+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 && "
+
+local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
+
+# perform iterative build to get both static and shared libraries
+configopts = [
+    local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
+    local_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'

easybuild/easyconfigs/l/libxsmm/libxsmm-1.16.1-iccifort-2020.1.217.eb

@@ -0,0 +1,27 @@
+easyblock = 'ConfigureMake'
+
+name = 'libxsmm'
+version = '1.16.1'
+
+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': 'iccifort', 'version': '2020.1.217'}
+
+source_urls = ['https://github.com/hfp/libxsmm/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['93dc7a3ec40401988729ddb2c6ea2294911261f7e6cd979cf061b5c3691d729d']
+
+# 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'