From 58411e55a1a009cafa8e6e06aca0999eb5c7582a Mon Sep 17 00:00:00 2001 From: Easy Build Date: Thu, 9 Nov 2017 13:12:29 +0100 Subject: [PATCH] modified: a/ABINIT/ABINIT-8.6.1-intel-2017a.eb new file: b/byacc/byacc-20170509.eb new file: c/CP2K/CP2K-5.1-intel-2017a.eb new file: g/GMP/GMP-5.0.5.eb new file: g/guile/guile-1.8.8.eb new file: l/Libint/Libint-1.1.6-intel-2017a.eb new file: l/libmatheval/libmatheval-1.1.11.eb new file: l/libtool/libtool-2.4.2.eb new file: l/libxc/libxc-2.2.2-intel-2017a.eb new file: l/libxsmm/libxsmm-1.6.4-intel-2017a.eb new file: l/libxsmm/libxsmm-1.6.4.eb new file: p/PLUMED/PLUMED-2.3.0-intel-2017a.eb deleted: b/byacc/byacc-20160606.eb --- a/ABINIT/ABINIT-8.6.1-intel-2017a.eb | 4 +- .../{byacc-20160606.eb => byacc-20170509.eb} | 12 +++-- c/CP2K/CP2K-5.1-intel-2017a.eb | 44 +++++++++++++++++++ g/GMP/GMP-5.0.5.eb | 22 ++++++++++ g/guile/guile-1.8.8.eb | 31 +++++++++++++ l/Libint/Libint-1.1.6-intel-2017a.eb | 27 ++++++++++++ l/libmatheval/libmatheval-1.1.11.eb | 35 +++++++++++++++ l/libtool/libtool-2.4.2.eb | 17 +++++++ l/libxc/libxc-2.2.2-intel-2017a.eb | 34 ++++++++++++++ l/libxsmm/libxsmm-1.6.4-intel-2017a.eb | 26 +++++++++++ l/libxsmm/libxsmm-1.6.4.eb | 28 ++++++++++++ p/PLUMED/PLUMED-2.3.0-intel-2017a.eb | 42 ++++++++++++++++++ 12 files changed, 316 insertions(+), 6 deletions(-) rename b/byacc/{byacc-20160606.eb => byacc-20170509.eb} (63%) create mode 100644 c/CP2K/CP2K-5.1-intel-2017a.eb create mode 100644 g/GMP/GMP-5.0.5.eb create mode 100644 g/guile/guile-1.8.8.eb create mode 100644 l/Libint/Libint-1.1.6-intel-2017a.eb create mode 100644 l/libmatheval/libmatheval-1.1.11.eb create mode 100644 l/libtool/libtool-2.4.2.eb create mode 100644 l/libxc/libxc-2.2.2-intel-2017a.eb create mode 100644 l/libxsmm/libxsmm-1.6.4-intel-2017a.eb create mode 100644 l/libxsmm/libxsmm-1.6.4.eb create mode 100644 p/PLUMED/PLUMED-2.3.0-intel-2017a.eb diff --git a/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb b/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb index d5d5d41e..c3ef9361 100644 --- a/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb +++ b/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb @@ -13,13 +13,13 @@ toolchain = {'name': 'intel', 'version': '2017a'} source_urls = ['https://www.abinit.org/sites/default/files/packages/'] sources = [SOURCELOWER_TAR_GZ] -configopts = "--with-mpi-prefix=$EBROOTIMPI/intel64 --with-dft=flavor='libxc' " +configopts = "--with-mpi-prefix=$EBROOTIMPI/intel64 --with-trio-flavor='etsf_io+netcdf' --with-dft=flavor='libxc' " configopts += '--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include" ' configopts += '--with-netcdf-libs="-L$EBROOTNETCDF/lib -lnetcdf -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdff" ' configopts += '--with-libxc-incs="-I$EBROOTLIBXC/include" --with-libxc-libs="-L$EBROOTLIBXC/lib -lxc" ' dependencies = [ - ('libxc', '4.0.1'), + ('libxc', '4.0.1', '', True), ('netCDF', '4.4.1.1'), ('netCDF-Fortran', '4.4.4'), ] diff --git a/b/byacc/byacc-20160606.eb b/b/byacc/byacc-20170509.eb similarity index 63% rename from b/byacc/byacc-20160606.eb rename to b/byacc/byacc-20170509.eb index 5100470e..9aa71040 100644 --- a/b/byacc/byacc-20160606.eb +++ b/b/byacc/byacc-20170509.eb @@ -1,7 +1,9 @@ +# IT4Innovations 2017 + easyblock = 'ConfigureMake' name = 'byacc' -version = '20160606' +version = '20170509' homepage = 'http://invisible-island.net/byacc/byacc.html' description = """Berkeley Yacc (byacc) is generally conceded to be the best yacc variant available. @@ -9,10 +11,12 @@ description = """Berkeley Yacc (byacc) is generally conceded to be the best yacc toolchain = {'name': 'dummy', 'version': ''} -sources = [SOURCELOWER_TGZ] -source_urls = ['ftp://invisible-island.net/byacc'] -checksums = ['d527c811b360f04a8c5f5a0a90625966'] +# version independent download ! check downloaded version ! +sources = ['byacc.tar.gz'] +source_urls = ['http://invisible-island.net/datafiles/release'] + +# checksums = ['d527c811b360f04a8c5f5a0a90625966'] sanity_check_paths = { 'files': ["bin/yacc"], diff --git a/c/CP2K/CP2K-5.1-intel-2017a.eb b/c/CP2K/CP2K-5.1-intel-2017a.eb new file mode 100644 index 00000000..5ef57192 --- /dev/null +++ b/c/CP2K/CP2K-5.1-intel-2017a.eb @@ -0,0 +1,44 @@ +# IT4Innovations 2017 + +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': '2017a'} +toolchainopts = {'pic': True} + +sources = [SOURCELOWER_TAR_BZ2] +source_urls = [SOURCEFORGE_SOURCE] + +patches = [ + 'CP2K-2.4.0-fix_compile_date_lastsvn.patch', +] + +# everything have to be with same toolchain! +dependencies = [ + ('Libint', '1.1.6'), + ('libxc', '2.2.2'), # keep version 2.2.2 + ('PLUMED', '2.3.0'), + ('libxsmm', '1.6.4'), +] + +builddependencies = [ + ('flex', '2.6.4', '', True), + ('Bison', '3.0.4', '', True), +] + +# don't use parallel make, results in compilation failure +# because Fortran module files aren't created before they are needed +parallel = 1 + +# regression test reports failures +ignore_regtest_fails = True + +plumed = True + +moduleclass = 'chem' diff --git a/g/GMP/GMP-5.0.5.eb b/g/GMP/GMP-5.0.5.eb new file mode 100644 index 00000000..59454f7e --- /dev/null +++ b/g/GMP/GMP-5.0.5.eb @@ -0,0 +1,22 @@ +easyblock = 'ConfigureMake' + +name = 'GMP' +version = '5.0.5' + +homepage = 'http://gmplib.org/' +description = """GMP is a free library for arbitrary precision arithmetic, + operating on signed integers, rational numbers, and floating point numbers. """ + +toolchain = {'name': 'dummy', 'version': ''} + +sources = [SOURCELOWER_TAR_BZ2] +source_urls = [GNU_SOURCE] + +runtest = 'check' + +sanity_check_paths = { + 'files': ['lib/libgmp.%s' % SHLIB_EXT, 'include/gmp.h'], + 'dirs': [], +} + +moduleclass = 'math' diff --git a/g/guile/guile-1.8.8.eb b/g/guile/guile-1.8.8.eb new file mode 100644 index 00000000..033cb2f3 --- /dev/null +++ b/g/guile/guile-1.8.8.eb @@ -0,0 +1,31 @@ +easyblock = 'ConfigureMake' + +name = 'guile' +version = '1.8.8' + +homepage = 'http://www.gnu.org/software/guile' +description = """Guile is the GNU Ubiquitous Intelligent Language for Extensions, + the official extension language for the GNU operating system.""" + +toolchain = {'name': 'dummy', 'version': ''} + +sources = [SOURCELOWER_TAR_GZ] +source_urls = [GNU_SOURCE] + +dependencies = [ + ('libtool', '2.4.2'), + ('GMP', '5.0.5'), + ('libunistring', '0.9.3'), + ('pkg-config', '0.27.1'), + ('libffi', '3.0.13'), + ('libreadline', '6.3'), +] + +configopts = " --enable-error-on-warning=no" + +sanity_check_paths = { + 'files': ["bin/%s" % x for x in ["guile", 'guile-config', 'guile-snarf', 'guile-tools']] + ["lib/libguile.a", "include/libguile.h"], + 'dirs': [] +} + +moduleclass = 'devel' diff --git a/l/Libint/Libint-1.1.6-intel-2017a.eb b/l/Libint/Libint-1.1.6-intel-2017a.eb new file mode 100644 index 00000000..f2dccf51 --- /dev/null +++ b/l/Libint/Libint-1.1.6-intel-2017a.eb @@ -0,0 +1,27 @@ +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': '2017a'} +toolchainopts = {'pic': True} + +sources = ['release-%s.tar.gz' % '-'.join(version.split('.'))] +source_urls = ['https://github.com/evaleev/libint/archive/'] + +builddependencies = [('Autotools', '20150215')] + +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/libmatheval/libmatheval-1.1.11.eb b/l/libmatheval/libmatheval-1.1.11.eb new file mode 100644 index 00000000..c1a4b70f --- /dev/null +++ b/l/libmatheval/libmatheval-1.1.11.eb @@ -0,0 +1,35 @@ +# IT4Innovations 2017 + +easyblock = 'ConfigureMake' + +name = 'libmatheval' +version = '1.1.11' + +homepage = 'http://www.gnu.org/software/libmatheval/' +description = """GNU libmatheval is a library (callable from C and Fortran) to parse + and evaluate symbolic expressions input as text.""" + +toolchain = {'name': 'dummy', 'version': ''} +toolchainopts = {'pic': True} + +sources = [SOURCELOWER_TAR_GZ] +source_urls = [GNU_SOURCE] + +dependencies = [ + ('flex', '2.6.4'), + ('Bison', '3.0.4'), + ('byacc', '20170509'), + ('guile', '1.8.8'), +] + +configopts = '--with-pic ' + +# fix for guile-config being broken because shebang line contains full path to bin/guile +configopts += 'GUILE_CONFIG="$EBROOTGUILE/bin/guile -e main -s $EBROOTGUILE/bin/guile-config"' + +sanity_check_paths = { + 'files': ['lib/libmatheval.a', 'include/matheval.h'], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/l/libtool/libtool-2.4.2.eb b/l/libtool/libtool-2.4.2.eb new file mode 100644 index 00000000..a8bc8190 --- /dev/null +++ b/l/libtool/libtool-2.4.2.eb @@ -0,0 +1,17 @@ +# Built with EasyBuild version 2.1.1 on 2015-09-08_14-18-26 +# Built with EasyBuild version 2.1.1 on 2015-08-17_08-12-48 +easyblock = 'ConfigureMake' + +name = 'libtool' +version = '2.4.2' + +homepage = 'http://www.gnu.org/software/libtool' +description = """GNU libtool is a generic library support script. Libtool hides the complexity of using shared libraries + behind a consistent, portable interface.""" + +toolchain = {'name': 'dummy', 'version': ''} + +sources = [SOURCELOWER_TAR_GZ] +source_urls = ['http://ftp.gnu.org/gnu/%s' % name.lower()] + +moduleclass = 'lib' diff --git a/l/libxc/libxc-2.2.2-intel-2017a.eb b/l/libxc/libxc-2.2.2-intel-2017a.eb new file mode 100644 index 00000000..327ddda2 --- /dev/null +++ b/l/libxc/libxc-2.2.2-intel-2017a.eb @@ -0,0 +1,34 @@ +# IT4Innovations 2017 + +easyblock = 'ConfigureMake' + +name = 'libxc' +version = '2.2.2' + +homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc' +description = """Libxc is a library of exchange-correlation functionals for density-functional theory. + The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals.""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'opt': True} + +sources = [SOURCE_TAR_GZ] +source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc'] + +configopts = 'FC="$F77" FCFLAGS="$FFLAGS" --enable-shared' + +# From the libxc mailing list +# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect +# a fully working testsuite soon (unless someone wants to volunteer to do +# it, of course ) In the meantime, unless the majority of the tests +# fail, your build should be fine. +#runtest = 'check' + +sanity_check_paths = { + 'files': ['lib/libxc.a', 'lib/libxc.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +parallel = 1 + +moduleclass = 'chem' diff --git a/l/libxsmm/libxsmm-1.6.4-intel-2017a.eb b/l/libxsmm/libxsmm-1.6.4-intel-2017a.eb new file mode 100644 index 00000000..9f618ca8 --- /dev/null +++ b/l/libxsmm/libxsmm-1.6.4-intel-2017a.eb @@ -0,0 +1,26 @@ +easyblock = 'ConfigureMake' + +name = 'libxsmm' +version = '1.6.4' + +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': '2017a'} + +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/l/libxsmm/libxsmm-1.6.4.eb b/l/libxsmm/libxsmm-1.6.4.eb new file mode 100644 index 00000000..610d23b0 --- /dev/null +++ b/l/libxsmm/libxsmm-1.6.4.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2017 + +easyblock = 'ConfigureMake' + +name = 'libxsmm' +version = '1.6.4' + +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': 'dummy', 'version': ''} + +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-2.3.0-intel-2017a.eb b/p/PLUMED/PLUMED-2.3.0-intel-2017a.eb new file mode 100644 index 00000000..a64a069e --- /dev/null +++ b/p/PLUMED/PLUMED-2.3.0-intel-2017a.eb @@ -0,0 +1,42 @@ +# by Ward Poelmans + +easyblock = 'ConfigureMake' + +name = 'PLUMED' +version = '2.3.0' + +homepage = 'http://www.plumed-code.org' +description = """PLUMED is an open source library for free energy calculations in molecular systems which + works together with some of the most popular molecular dynamics engines. Free energy calculations can be + performed as a function of many order parameters with a particular focus on biological problems, using + state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. + The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. +""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'usempi': 'True'} + +source_urls = ['https://github.com/plumed/plumed2/archive/'] +sources = ['v%(version)s.tar.gz'] + +dependencies = [ + ('zlib', '1.2.11', '', True), + ('GSL', '2.3'), + ('libmatheval', '1.1.11', '', True), +] + +preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" ' +configopts = ' --exec-prefix=%(installdir)s --enable-gsl' +prebuildopts = 'source sourceme.sh && ' + +sanity_check_paths = { + 'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT], + 'dirs': ['lib/plumed'] +} + +modextrapaths = { + 'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT, + 'PLUMED_ROOT': 'lib/plumed', +} + +moduleclass = 'chem'