{chem}[foss/2022a] CP2K v9.1, v2022.1

easybuild/easyconfigs/c/CP2K/CP2K-2022.1-foss-2022a.eb

@@ -0,0 +1,40 @@
+##
+# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
+##
+name = 'CP2K'
+version = '2022.1'
+
+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': 'foss', 'version': '2022a'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b']
+
+#                https://github.com/cp2k/cp2k/releases/download/v2022.1/cp2k-2022.1.tar.bz2
+dependencies = [
+    ('Libint', '2.7.2', '-lmax-6-cp2k'),
+    ('libxc', '5.2.3'),
+    ('libxsmm', '1.17'),
+    ('FFTW', '3.3.10'),
+    ('PLUMED', '2.8.1'),
+]
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
+
+type = 'psmp'
+
+# regression test reports handful of failures,
+# we're assuming those are OK to ignore...
+ignore_regtest_fails = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb

@@ -0,0 +1,39 @@
+##
+# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
+##
+name = 'CP2K'
+version = '9.1'
+
+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': 'foss', 'version': '2022a'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['fedb4c684a98ad857cd49b69a3ae51a73f85a9c36e9cb63e3b02320c74454ce6']
+
+dependencies = [
+    ('Libint', '2.7.2', '-lmax-6-cp2k'),
+    ('libxc', '5.2.3'),
+    ('libxsmm', '1.17'),
+    ('FFTW', '3.3.10'),
+    ('PLUMED', '2.8.1'),
+]
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
+
+type = 'psmp'
+
+# regression test reports handful of failures,
+# we're assuming those are OK to ignore...
+ignore_regtest_fails = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb

@@ -0,0 +1,27 @@
+easyblock = 'ConfigureMake'
+
+name = 'libxsmm'
+version = '1.17'
+
+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': 'GCC', 'version': '11.3.0'}
+
+source_urls = ['https://github.com/hfp/libxsmm/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['8b642127880e92e8a75400125307724635ecdf4020ca4481e5efe7640451bb92']
+
+# 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'