diff --git a/easybuild/easyconfigs/c/CP2K/CP2K-2022.1-foss-2022a.eb b/easybuild/easyconfigs/c/CP2K/CP2K-2022.1-foss-2022a.eb new file mode 100644 index 00000000000..a979cbf28d2 --- /dev/null +++ b/easybuild/easyconfigs/c/CP2K/CP2K-2022.1-foss-2022a.eb @@ -0,0 +1,40 @@ +## +# Author: Robert Mijakovic +## +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' diff --git a/easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb b/easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb new file mode 100644 index 00000000000..67b7353f347 --- /dev/null +++ b/easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb @@ -0,0 +1,39 @@ +## +# Author: Robert Mijakovic +## +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' diff --git a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb new file mode 100644 index 00000000000..9fbbdba6329 --- /dev/null +++ b/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'