From 09d937e97a7b7eaebb54dcf61c1ce92bedcd9eed Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= Date: Thu, 28 Nov 2019 08:41:11 +0100 Subject: [PATCH] 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 | 45 ++++++++++++++++++++++++++ f/FFTW/FFTW-3.3.8-intel-2017c.eb | 2 ++ l/Libint/Libint-1.1.6-intel-2017c.eb | 36 +++++++++++++++++++++ l/libxc/libxc-4.3.4-intel-2017c.eb | 2 +- l/libxsmm/libxsmm-1.8.3-intel-2017c.eb | 32 ++++++++++++++++++ p/PLUMED/PLUMED-2.4.2-intel-2017c.eb | 2 +- 6 files changed, 117 insertions(+), 2 deletions(-) create mode 100644 c/CP2K/CP2K-6.1-intel-2017c.eb create mode 100644 l/Libint/Libint-1.1.6-intel-2017c.eb create mode 100644 l/libxsmm/libxsmm-1.8.3-intel-2017c.eb diff --git a/c/CP2K/CP2K-6.1-intel-2017c.eb b/c/CP2K/CP2K-6.1-intel-2017c.eb new file mode 100644 index 00000000..dda42af1 --- /dev/null +++ b/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' diff --git a/f/FFTW/FFTW-3.3.8-intel-2017c.eb b/f/FFTW/FFTW-3.3.8-intel-2017c.eb index 3c2953fe..408b1ec1 100644 --- a/f/FFTW/FFTW-3.3.8-intel-2017c.eb +++ b/f/FFTW/FFTW-3.3.8-intel-2017c.eb @@ -1,3 +1,5 @@ +# IT4Innovations 2019 + name = 'FFTW' version = '3.3.8' diff --git a/l/Libint/Libint-1.1.6-intel-2017c.eb b/l/Libint/Libint-1.1.6-intel-2017c.eb new file mode 100644 index 00000000..6ddc0ace --- /dev/null +++ b/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' diff --git a/l/libxc/libxc-4.3.4-intel-2017c.eb b/l/libxc/libxc-4.3.4-intel-2017c.eb index fa2f9b06..d206e313 100644 --- a/l/libxc/libxc-4.3.4-intel-2017c.eb +++ b/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')), ] diff --git a/l/libxsmm/libxsmm-1.8.3-intel-2017c.eb b/l/libxsmm/libxsmm-1.8.3-intel-2017c.eb new file mode 100644 index 00000000..94cc5a3e --- /dev/null +++ b/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' diff --git a/p/PLUMED/PLUMED-2.4.2-intel-2017c.eb b/p/PLUMED/PLUMED-2.4.2-intel-2017c.eb index bacde837..128c1283 100644 --- a/p/PLUMED/PLUMED-2.4.2-intel-2017c.eb +++ b/p/PLUMED/PLUMED-2.4.2-intel-2017c.eb @@ -1,4 +1,4 @@ -# IT4Innovations 2018 +# IT4Innovations 2019 easyblock = 'ConfigureMake'