From f7c3a2c02abc67834ffb55cc1aa5fb40b9dab32f Mon Sep 17 00:00:00 2001 From: Easy Build Date: Thu, 16 Nov 2017 08:47:22 +0100 Subject: [PATCH] modified: a/ABINIT/ABINIT-8.6.1-intel-2017a.eb new file: c/CP2K/CP2K-4.1-intel-2017a.eb new file: c/CP2K/CP2K-5.1-intel-2017a-dev.eb new file: c/CP2K/CP2K-5.1-intel-2017a-test.eb new file: c/CP2K/CP2K-5.1-intel-2017a-test2.eb new file: l/Libint/Libint-1.1.6-GCC-6.3.0-2.27.eb new file: l/libsmm/libsmm-2015-11-10.eb new file: l/libxc/libxc-3.0.0-GCC-6.3.0-2.27.eb modified: l/libxc/libxc-3.0.0-intel-2017a.eb modified: l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb modified: l/libxc/libxc-4.0.1.eb new file: l/libxc/libxc-4.0.2-GCC-6.3.0-2.27.eb new file: l/libxc/libxc-4.0.2-intel-2017a.eb new file: l/libxsmm/libxsmm-1.7.1-GCC-6.3.0-2.27.eb new file: o/opencv-python/opencv-python-3.3.0.10-Python-3.6.1.eb deleted: l/libxc/libxc-4.0.1-intel-2017a.eb --- a/ABINIT/ABINIT-8.6.1-intel-2017a.eb | 15 +++--- c/CP2K/CP2K-4.1-intel-2017a.eb | 45 ++++++++++++++++++ c/CP2K/CP2K-5.1-intel-2017a-dev.eb | 46 +++++++++++++++++++ c/CP2K/CP2K-5.1-intel-2017a-test.eb | 46 +++++++++++++++++++ c/CP2K/CP2K-5.1-intel-2017a-test2.eb | 44 ++++++++++++++++++ l/Libint/Libint-1.1.6-GCC-6.3.0-2.27.eb | 36 +++++++++++++++ l/libsmm/libsmm-2015-11-10.eb | 34 ++++++++++++++ l/libxc/libxc-3.0.0-GCC-6.3.0-2.27.eb | 30 ++++++++++++ l/libxc/libxc-3.0.0-intel-2017a.eb | 8 ++-- l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb | 10 ++-- l/libxc/libxc-4.0.1.eb | 2 +- ...2017a.eb => libxc-4.0.2-GCC-6.3.0-2.27.eb} | 14 +++--- l/libxc/libxc-4.0.2-intel-2017a.eb | 44 ++++++++++++++++++ l/libxsmm/libxsmm-1.7.1-GCC-6.3.0-2.27.eb | 34 ++++++++++++++ .../opencv-python-3.3.0.10-Python-3.6.1.eb | 36 +++++++++++++++ 15 files changed, 422 insertions(+), 22 deletions(-) create mode 100644 c/CP2K/CP2K-4.1-intel-2017a.eb create mode 100644 c/CP2K/CP2K-5.1-intel-2017a-dev.eb create mode 100644 c/CP2K/CP2K-5.1-intel-2017a-test.eb create mode 100644 c/CP2K/CP2K-5.1-intel-2017a-test2.eb create mode 100644 l/Libint/Libint-1.1.6-GCC-6.3.0-2.27.eb create mode 100644 l/libsmm/libsmm-2015-11-10.eb create mode 100644 l/libxc/libxc-3.0.0-GCC-6.3.0-2.27.eb rename l/libxc/{libxc-4.0.1-intel-2017a.eb => libxc-4.0.2-GCC-6.3.0-2.27.eb} (79%) create mode 100644 l/libxc/libxc-4.0.2-intel-2017a.eb create mode 100644 l/libxsmm/libxsmm-1.7.1-GCC-6.3.0-2.27.eb create mode 100644 o/opencv-python/opencv-python-3.3.0.10-Python-3.6.1.eb diff --git a/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb b/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb index c3ef9361..35c69e84 100644 --- a/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb +++ b/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb @@ -2,6 +2,7 @@ easyblock = 'ConfigureMake' name = 'ABINIT' version = '8.6.1' +versionsuffix = '-test' homepage = 'http://www.abinit.org/' description = """ABINIT is a package whose main program allows one to find the total energy, charge density and @@ -13,15 +14,15 @@ toolchain = {'name': 'intel', 'version': '2017a'} source_urls = ['https://www.abinit.org/sites/default/files/packages/'] sources = [SOURCELOWER_TAR_GZ] -configopts = "--with-mpi-prefix=$EBROOTIMPI/intel64 --with-trio-flavor='etsf_io+netcdf' --with-dft=flavor='libxc' " -configopts += '--with-netcdf-incs="-I$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$EBROOTLIBXC/lib -lxc" ' +configopts = '--with-mpi-prefix=$EBROOTIMPI/intel64 --with-trio-flavor="netcdf+etsf_io+fox" --with-dft-flavor="atompaw+bigdft+libxc+wannier90" ' +#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" CC=mpicc CXX=mpicxx FC=mpif90 --enable-mpi --enable-mpi-io --enable-64bit-flags --enable-optim="yes" --enable-clib="yes" --enable-gw-dpc="yes" --enable-memory-profiling="no" --enable-openmp="no" --enable-maintainer-checks="no" --enable-debug="no" ' dependencies = [ - ('libxc', '4.0.1', '', True), - ('netCDF', '4.4.1.1'), - ('netCDF-Fortran', '4.4.4'), + ('libxc', '4.0.2'), +# ('netCDF', '4.4.1.1'), +# ('netCDF-Fortran', '4.4.4'), ] sanity_check_paths = { diff --git a/c/CP2K/CP2K-4.1-intel-2017a.eb b/c/CP2K/CP2K-4.1-intel-2017a.eb new file mode 100644 index 00000000..06eed009 --- /dev/null +++ b/c/CP2K/CP2K-4.1-intel-2017a.eb @@ -0,0 +1,45 @@ +# IT4Innovations 2017 + +name = 'CP2K' +version = '4.1' + +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', '3.0.0'), # keep version 2.2.2 + ('PLUMED', '2.3.0'), + ('libxsmm', '1.6.4'), +] + +builddependencies = [ + ('flex', '2.6.4', '', True), + ('Bison', '3.0.4', '', True), + ('libtool', '2.4.6'), +] + +# 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/c/CP2K/CP2K-5.1-intel-2017a-dev.eb b/c/CP2K/CP2K-5.1-intel-2017a-dev.eb new file mode 100644 index 00000000..9c984e25 --- /dev/null +++ b/c/CP2K/CP2K-5.1-intel-2017a-dev.eb @@ -0,0 +1,46 @@ +# IT4Innovations 2017 + +name = 'CP2K' +version = '5.1' +versionsuffix = '-dev' + +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 = ['master.zip'] +source_urls = ['https://github.com/cp2k/cp2k/archive'] + +patches = [ + 'CP2K-2.4.0-fix_compile_date_lastsvn.patch', +] + +# everything have to be with same toolchain! +dependencies = [ + ('Libint', '1.1.6'), + ('libxc', '4.0.2'), # keep version 2.2.2 + ('PLUMED', '2.3.0'), + ('libxsmm', '1.6.4'), +] + +builddependencies = [ + ('flex', '2.6.4', '', True), + ('Bison', '3.0.4', '', True), + ('libtool', '2.4.6'), +] + +# 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/c/CP2K/CP2K-5.1-intel-2017a-test.eb b/c/CP2K/CP2K-5.1-intel-2017a-test.eb new file mode 100644 index 00000000..53f6f360 --- /dev/null +++ b/c/CP2K/CP2K-5.1-intel-2017a-test.eb @@ -0,0 +1,46 @@ +# IT4Innovations 2017 + +name = 'CP2K' +version = '5.1' +versionsuffix = '-test' + +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', '', ('GCC', '6.3.0-2.27')), + ('libxc', '3.0.0', '', ('GCC', '6.3.0-2.27')), + ('PLUMED', '2.3.0'), + ('libxsmm', '1.7.1', '', ('GCC', '6.3.0-2.27')), + ('libsmm', '2015-11-10'), +] + +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/c/CP2K/CP2K-5.1-intel-2017a-test2.eb b/c/CP2K/CP2K-5.1-intel-2017a-test2.eb new file mode 100644 index 00000000..2977e7ae --- /dev/null +++ b/c/CP2K/CP2K-5.1-intel-2017a-test2.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', '4.0.2'), # 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/l/Libint/Libint-1.1.6-GCC-6.3.0-2.27.eb b/l/Libint/Libint-1.1.6-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..93a2834d --- /dev/null +++ b/l/Libint/Libint-1.1.6-GCC-6.3.0-2.27.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2017 + +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': 'GCC', 'version': '6.3.0-2.27'} +toolchainopts = {'pic': True} + +sources = [SOURCELOWER_TAR_GZ] +source_urls = ['https://www.cp2k.org/static/downloads/'] + +builddependencies = [('Autotools', '20150215')] + +#preconfigopts = "aclocal -I lib/autoconf && libtoolize && autoconf && " + +configopts = '--with-libint-max-am=5 --with-libderiv-max-am1=4 --with-cc="$CC $CFLAGS" --with-cc-optflags="$CFLAGS" --with-cxx-optflags="$CXXFLAGS"' + +modextravars = { + 'LIBINT_LDFLAGS':'-L\'%(installdir)s/lib\' -Wl,-rpath=\'%(installdir)s/lib\'', + 'LIBINT_CFLAGS':'-I\'%(installdir)s/include\'', + 'LIBINT_LIBS':'-lderiv -lint', +} + + +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/libsmm/libsmm-2015-11-10.eb b/l/libsmm/libsmm-2015-11-10.eb new file mode 100644 index 00000000..c54dcf3e --- /dev/null +++ b/l/libsmm/libsmm-2015-11-10.eb @@ -0,0 +1,34 @@ +# IT4Innovation 2017 +# +# For Salomon ONLY! + +easyblock = 'Binary' + +name = 'libsmm' +version = '2015-11-10' + +homepage = 'https://www.cp2k.org/' +description = 'Library for small matrix multiplies.' + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = ['https://www.cp2k.org/static/downloads/libsmm/'] +sources = ['libsmm_dnn_haswell-2015-11-10.a'] + +postinstallcmds = [ + "mkdir %(installdir)s/lib", + "mv %(installdir)s/libsmm_dnn_haswell-2015-11-10.a %(installdir)s/lib/libsmm_dnn.a" +] + +sanity_check_paths = { + 'files': ['lib/libsmm_dnn.a'], + 'dirs': [], +} + +modextravars = { + 'LIBSMM_LDFLAGS':'-L\'%(installdir)s/lib\' -Wl,-rpath=\'%(installdir)s/lib\'', + 'LIBSMM_LIBS':'-lsmm_dnn', +} + + +moduleclass = 'math' diff --git a/l/libxc/libxc-3.0.0-GCC-6.3.0-2.27.eb b/l/libxc/libxc-3.0.0-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..4eaaeb95 --- /dev/null +++ b/l/libxc/libxc-3.0.0-GCC-6.3.0-2.27.eb @@ -0,0 +1,30 @@ +# IT4Innovations 2017 + +easyblock = 'ConfigureMake' + +name = 'libxc' +version = '3.0.0' + +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': 'GCC', 'version': '6.3.0-2.27'} + +sources = [SOURCE_TAR_GZ] +source_urls = ['https://www.cp2k.org/static/downloads'] + +#untest = 'check' + +modextravars = { + 'LIBXC_CFLAGS':'-I\'%(installdir)s/include\'', + 'LIBXC_LDFLAGS':'-L\'%(installdir)s/lib\' -Wl,-rpath=\'%(installdir)s/lib\'', + 'LIBXC_LIBS':'-lxcf90 -lxc', +} + +sanity_check_paths = { + 'files': ['lib/libxc.a', 'lib/libxc.la', 'lib/libxcf03.a', 'lib/libxcf03.la', 'lib/libxcf90.a', 'lib/libxcf90.la'], + 'dirs': ['include'], +} + +moduleclass = 'chem' diff --git a/l/libxc/libxc-3.0.0-intel-2017a.eb b/l/libxc/libxc-3.0.0-intel-2017a.eb index e8ff7767..9870ab11 100644 --- a/l/libxc/libxc-3.0.0-intel-2017a.eb +++ b/l/libxc/libxc-3.0.0-intel-2017a.eb @@ -9,10 +9,10 @@ description = """Libxc is a library of exchange-correlation functionals for dens toolchain = {'name': 'intel', 'version': '2017a'} -source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/4.0.1/'] -sources = ['libxc-4.0.1.tar.gz'] +source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/'] +sources = [SOURCE_TAR_GZ] -configopts = 'FC="mpiifort" FCFLAGS="-O2-xHost" --enable-shared --enable-fortran' +configopts = '--enable-shared --enable-fortran' # From the libxc mailing list # To summarize: expect less tests to fail in libxc 2.0.2, but don't expect @@ -26,6 +26,6 @@ sanity_check_paths = { 'dirs': ['include'], } -parallel = 1 +#parallel = 1 moduleclass = 'chem' diff --git a/l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb b/l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb index 48691f0d..6c882928 100644 --- a/l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb +++ b/l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb @@ -1,3 +1,5 @@ +# IT4Innovations 2017 + easyblock = 'ConfigureMake' name = 'libxc' @@ -9,17 +11,17 @@ description = """Libxc is a library of exchange-correlation functionals for dens toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} -source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/4.0.1/'] -sources = ['libxc-4.0.1.tar.gz'] +source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/'] +sources = [SOURCE_TAR_GZ] -configopts = 'FC="$F77" FCFLAGS="$FFLAGS" --enable-shared --enable-fortran' +configopts = '--enable-shared --enable-fortran' # From the libxc mailing list # To summarize: expect less tests to fail in libxc 2.0.2, but don't expect # a fully working testsuite soon (unless someone wants to volunteer to do # it, of course ) In the meantime, unless the majority of the tests # fail, your build should be fine. -#runtest = 'check' +runtest = 'check' sanity_check_paths = { 'files': ['lib/libxc%s.%s' % (x,y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]], diff --git a/l/libxc/libxc-4.0.1.eb b/l/libxc/libxc-4.0.1.eb index 122d5092..5a75dff7 100644 --- a/l/libxc/libxc-4.0.1.eb +++ b/l/libxc/libxc-4.0.1.eb @@ -19,7 +19,7 @@ configopts = 'FC="$F77" FCFLAGS="$FFLAGS" --enable-shared --enable-fortran' # 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' +runtest = 'check' sanity_check_paths = { 'files': ['lib/libxc%s.%s' % (x,y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]], diff --git a/l/libxc/libxc-4.0.1-intel-2017a.eb b/l/libxc/libxc-4.0.2-GCC-6.3.0-2.27.eb similarity index 79% rename from l/libxc/libxc-4.0.1-intel-2017a.eb rename to l/libxc/libxc-4.0.2-GCC-6.3.0-2.27.eb index fe9bd80c..e59f62cf 100644 --- a/l/libxc/libxc-4.0.1-intel-2017a.eb +++ b/l/libxc/libxc-4.0.2-GCC-6.3.0-2.27.eb @@ -1,25 +1,27 @@ +# IT4Innovations 2017 + easyblock = 'ConfigureMake' name = 'libxc' -version = '4.0.1' +version = '4.0.2' 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'} +toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} -source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/4.0.1/'] -sources = ['libxc-4.0.1.tar.gz'] +source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/'] +sources = [SOURCE_TAR_GZ] -configopts = 'FC="mpiifort" FCFLAGS="-O22-xHost" --enable-shared --enable-fortran' +configopts = '--enable-shared --enable-fortran' # 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' +runtest = 'check' sanity_check_paths = { 'files': ['lib/libxc%s.%s' % (x,y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]], diff --git a/l/libxc/libxc-4.0.2-intel-2017a.eb b/l/libxc/libxc-4.0.2-intel-2017a.eb new file mode 100644 index 00000000..a25ac0c0 --- /dev/null +++ b/l/libxc/libxc-4.0.2-intel-2017a.eb @@ -0,0 +1,44 @@ +# IT4Innovations 2017 + +easyblock = 'ConfigureMake' + +name = 'libxc' +version = '4.0.2' + +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 = {'lowopt': True, 'pic' : True, 'opt' : True} + +source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/'] +sources = [SOURCE_TAR_GZ] + +builddependencies = [ + ('Autoconf', '2.69', '', True), + ('libtool', '2.4.6'), +] + +configopts = 'CXXFLAGS="-O2 -fPIC" CFLAGS="-O2 -fPIC" FC=mpiifort --enable-fortran' + +# 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%s.%s' % (x,y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]], + 'dirs': ['include'], +} + +postinstallcmds = [ + 'cp src/util.h %(installdir)s/include', + 'cp testsuite/ %(installdir)s/testsuite -R', +] + +parallel = 1 + +moduleclass = 'chem' diff --git a/l/libxsmm/libxsmm-1.7.1-GCC-6.3.0-2.27.eb b/l/libxsmm/libxsmm-1.7.1-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..bbd08964 --- /dev/null +++ b/l/libxsmm/libxsmm-1.7.1-GCC-6.3.0-2.27.eb @@ -0,0 +1,34 @@ +# IT4Innovations 2017 + +easyblock = 'ConfigureMake' + +name = 'libxsmm' +version = '1.7.1' + +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': 'dummy', 'version': ''} + +sources = [SOURCE_TAR_GZ] +source_urls = ['https://www.cp2k.org/static/downloads'] + +buildopts = 'MNK="1 4 5 6 8 9 13 16 17 22 23 24 26 32" PREFIX=%(installdir)s' + +installopts = 'MNK="1 4 5 6 8 9 13 16 17 22 23 24 26 32" PREFIX=%(installdir)s' + +skipsteps = ['configure'] + +modextravars = { + 'LIBXSMM_LIBS':'-lxsmmf -lxsmm -ldl -lpthread', + 'LIBXSMM_CFLAGS':'-I\'%(installdir)s/include\'', + 'LIBXSMM_LDFLAGS':'-L\'%(installdir)s/lib\' -Wl,-rpath=\'%(installdir)s/lib\'', +} + +sanity_check_paths = { + 'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a'], + 'dirs': ['share'] +} + +moduleclass = 'math' diff --git a/o/opencv-python/opencv-python-3.3.0.10-Python-3.6.1.eb b/o/opencv-python/opencv-python-3.3.0.10-Python-3.6.1.eb new file mode 100644 index 00000000..b3eb1626 --- /dev/null +++ b/o/opencv-python/opencv-python-3.3.0.10-Python-3.6.1.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2017 + +# Sanity check failing, generate module by "--module-only" + +easyblock = 'PythonPackage' + +name = 'opencv-python' +version = '3.3.0.10' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'http://deeplearning.net/software/theano' +description = """Theano is a Python library that allows you to define, optimize, +and evaluate mathematical expressions involving multi-dimensional arrays efficiently.""" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = [PYPI_SOURCE] +sources = ['opencv_python-%(version)s-cp36-cp36m-manylinux1_x86_64.whl'] + +dependencies = [('Python', '3.6.1')] + +use_pip = True +unpack_sources = False + +#skipsteps = ['test', 'sanity_check'] + +#runtest='/apps/all/Python/3.6.1/bin/python -c "import cv2"' + +sanity_check_paths = { + 'files': ['lib/python%(pyshortver)s/site-packages/cv2/cv2.cpython-36m-x86_64-linux-gnu.so'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [('python', '-c "import cv2"')] + +moduleclass = 'vis'