diff --git a/a/ASE/ASE-3.18.1-Py-3.6.eb b/a/ASE/ASE-3.18.1-Py-3.6.eb new file mode 100644 index 00000000..0664abea --- /dev/null +++ b/a/ASE/ASE-3.18.1-Py-3.6.eb @@ -0,0 +1,34 @@ +# IT4Innovations 2019 + +easyblock = 'PythonPackage' + +name = 'ASE' +version = '3.18.1' + +homepage = 'https://wiki.fysik.dtu.dk/ase/' +description = """ASE is a python package providing an open source Atomic Simulation Environment + in the Python scripting language.""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_LOWER_SOURCE] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('numpy', '1.16.3'), + ('scipy', '1.3.0'), + ('matplotlib', '3.1.0'), + ('click', '7.0'), +] + +sanity_check_paths = { + 'files': [ + 'bin/ase-build', + 'bin/ase-db', + 'bin/ase-gui', + 'bin/ase-info', + 'bin/ase-run'], + 'dirs': ['lib/python3.6/site-packages'], +} + +moduleclass = 'python' diff --git a/a/Arrow/Arrow-0.15.0-intel-2018a-Py-3.6.eb b/a/Arrow/Arrow-0.15.0-intel-2018a-Py-3.6.eb new file mode 100644 index 00000000..5d730bc2 --- /dev/null +++ b/a/Arrow/Arrow-0.15.0-intel-2018a-Py-3.6.eb @@ -0,0 +1,56 @@ +# IT4Innovations 2019 + +easyblock = 'CMakeMake' + +name = 'Arrow' +version = '0.15.0' +versionsuffix = '-Py-3.6' + +homepage = 'https://arrow.apache.org' +description = "Apache Arrow (incl. PyArrow Python bindings)), a cross-language development platform for in-memory data." + +toolchain = {'name': 'intel', 'version': '2018a'} + +source_urls = [ + 'http://apache.belnet.be/arrow/arrow-%(version)s/', + 'https://www-eu.apache.org/dist/arrow/arrow-%(version)s/', +] +sources = ['apache-arrow-%(version)s.tar.gz'] + +builddependencies = [ + ('CMake', '3.14.1', '', True), + ('Autotools', '20180311', '', True), + ('flex', '2.6.4', '', True), + ('Bison', '3.3.2', '', True), + ('pkg-config', '0.29.2', '', True), +] + +# Arrow strongly prefers included jemalloc, so not including it as a dependency +dependencies = [ + ('Py', '3.6', '', True), + ('Boost', '1.70.0', '-Py-3.6'), + ('numpy', '1.16.3', '-Py-3.6', True), +] + +separate_build_dir = True +start_dir = 'cpp' + +# see https://arrow.apache.org/docs/python/development.html +configopts = "-DCMAKE_BUILD_TYPE=Release -DARROW_PYTHON=on -DCMAKE_INSTALL_LIBDIR=lib" + +# also install Python bindings +local_install_pyarrow_cmds = "export PKG_CONFIG_PATH=%(installdir)s/lib/pkgconfig:$PKG_CONFIG_PATH && " +local_install_pyarrow_cmds += "export PYTHONPATH=%(installdir)s/lib/python3.6/site-packages:$PYTHONPATH && " +local_install_pyarrow_cmds += " cd %(builddir)s/*arrow-%(version)s/python && " +local_install_pyarrow_cmds += " export XDG_CACHE_HOME=$TMPDIR && pip install --prefix %(installdir)s ." +#postinstallcmds = [local_install_pyarrow_cmds] + +modextrapaths = {'PYTHONPATH': 'lib/python3.6/site-packages'} + +sanity_check_paths = { + 'files': ['lib/libarrow.a', 'lib/libarrow.%s' % SHLIB_EXT, + 'lib/libarrow_python.a', 'lib/libarrow_python.%s' % SHLIB_EXT], + 'dirs': ['include/arrow', 'lib/cmake/arrow', 'lib/pkgconfig'], +} + +moduleclass = 'data' diff --git a/b/BoltzTraP2/BoltzTraP2-19.7.3-Py-3.6.eb b/b/BoltzTraP2/BoltzTraP2-19.7.3-Py-3.6.eb new file mode 100644 index 00000000..a6ab4fd3 --- /dev/null +++ b/b/BoltzTraP2/BoltzTraP2-19.7.3-Py-3.6.eb @@ -0,0 +1,34 @@ +# IT4Innovations 2019 + +easyblock = "PythonPackage" +name = 'BoltzTraP2' +version = '19.7.3' + +homepage = 'https://www.imc.tuwien.ac.at/index.php?id=21094' +description = """BoltzTraP2 is a modern implementation of the smoothed Fourier + interpolation algorithm for electronic bands that formed the base of the original + and widely used BoltzTraP code.""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('numpy', '1.16.3'), + ('scipy', '1.3.0'), + ('matplotlib', '3.1.0'), + ('spglib', '1.14.1'), + ('ASE', '3.18.1'), +] + +builddependencies = [ + ('CMake', '3.14.1', '', True), +] + +options = {'modulename': 'BoltzTraP2'} + +sanity_check_paths = {'files': [], 'dirs': [ + 'lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg/%(name)s'], } + +moduleclass = 'python' diff --git a/b/Boost/Boost-1.70.0-intel-2017c.eb b/b/Boost/Boost-1.70.0-intel-2017c.eb new file mode 100644 index 00000000..d722ca9e --- /dev/null +++ b/b/Boost/Boost-1.70.0-intel-2017c.eb @@ -0,0 +1,26 @@ +# IT4Innovations 2019 + +name = 'Boost' +version = '1.70.0' + +homepage = 'http://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [SOURCEFORGE_SOURCE] +sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))] + + +dependencies = [ + ('bzip2', '1.0.6', '', True), + ('zlib', '1.2.11', '', True), +] + +configopts = '--without-libraries=python' + +# also build boost_mpi +boost_mpi = True + +moduleclass = 'devel' diff --git a/b/Boost/Boost-1.70.0-intel-2018a-Py-3.6.eb b/b/Boost/Boost-1.70.0-intel-2018a-Py-3.6.eb new file mode 100644 index 00000000..18708cc0 --- /dev/null +++ b/b/Boost/Boost-1.70.0-intel-2018a-Py-3.6.eb @@ -0,0 +1,29 @@ +# IT4Innovations 2018 + +name = 'Boost' +version = '1.70.0' +versionsuffix = '-Py-3.6' + +homepage = 'http://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'intel', 'version': '2018a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [SOURCEFORGE_SOURCE] + +sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))] +patches = ['Boost-1.65.1_fix-Python3.patch'] + +dependencies = [ + ('bzip2', '1.0.6', '', True), + ('zlib', '1.2.11', '', True), + ('Py', '3.6', '', True) +] + +#configopts = '--with-python=$EBROOTPYTHON/bin/python' + +# also build boost_mpi +boost_mpi = True + +moduleclass = 'devel' diff --git a/b/Boost/Boost-1.70.0-intel-2018a.eb b/b/Boost/Boost-1.70.0-intel-2018a.eb new file mode 100644 index 00000000..8f81619f --- /dev/null +++ b/b/Boost/Boost-1.70.0-intel-2018a.eb @@ -0,0 +1,26 @@ +# IT4Innovations 2019 + +name = 'Boost' +version = '1.70.0' + +homepage = 'http://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'intel', 'version': '2018a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [SOURCEFORGE_SOURCE] +sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))] + + +dependencies = [ + ('bzip2', '1.0.6', '', True), + ('zlib', '1.2.11', '', True), +] + +configopts = '--without-libraries=python' + +# also build boost_mpi +boost_mpi = True + +moduleclass = 'devel' diff --git a/c/CIF2Cell/CIF2Cell-2.0.0a1-Py-3.6.eb b/c/CIF2Cell/CIF2Cell-2.0.0a1-Py-3.6.eb new file mode 100644 index 00000000..db89c66c --- /dev/null +++ b/c/CIF2Cell/CIF2Cell-2.0.0a1-Py-3.6.eb @@ -0,0 +1,30 @@ +# IT4Innovations 2019 + +easyblock = "PythonPackage" +name = 'CIF2Cell' +version = '2.0.0a1' + +homepage = 'https://sourceforge.net/projects/cif2cell/' +description = """CIF2Cell is a tool to generate the geometrical setup for various +electronic structure codes from a CIF (Crystallographic Information Framework) file. +The program currently supports output for a number of popular electronic structure +programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, +Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. +Also exports some related formats like .coo, .cfg and .xyz-files. The program has +been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = ['cif2cell-%(version)s.tar.gz'] + +dependencies = [ + ('six', '1.12.0'), +] + +sanity_check_paths = { + 'files': ['lib/python3.6/site-packages/cif2cell-%(version)s-py3.6.egg'], + 'dirs': [''], +} + +moduleclass = 'python' diff --git a/c/click/click-7.0-Py-3.6.eb b/c/click/click-7.0-Py-3.6.eb new file mode 100644 index 00000000..1ced5c58 --- /dev/null +++ b/c/click/click-7.0-Py-3.6.eb @@ -0,0 +1,20 @@ +# IT4Innovations 2019 + +easyblock = "PythonPackage" +name = 'click' +version = '7.0' + +homepage = 'https://pypi.python.org/pypi/click' +description = 'A simple wrapper around optparse for powerful command line utilities.' + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = ['Click-%(version)s.tar.gz'] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.6/site-packages/Click-%(version)s-py3.6.egg'], +} + +moduleclass = 'python' diff --git a/n/natsort/natsort-6.0.0-Py-3.6.eb b/n/natsort/natsort-6.0.0-Py-3.6.eb new file mode 100644 index 00000000..c9020908 --- /dev/null +++ b/n/natsort/natsort-6.0.0-Py-3.6.eb @@ -0,0 +1,22 @@ +# IT4Innovations 2019 + +easyblock = 'PythonPackage' + +name = 'natsort' +version = '6.0.0' + +homepage = 'https://github.com/SethMMorton/natsort' +description = """Simple yet flexible natural sorting in Python.""" + +toolchain = {'name': 'Py', 'version': '3.6'} +toolchainopts = {'pic': True} + +source_urls = [PYPI_SOURCE] +sources = [SOURCELOWER_TAR_GZ] + +sanity_check_paths = { + 'files': ['lib/python3.6/site-packages/natsort-6.0.0-py3.6.egg'], + 'dirs': [], +} + +moduleclass = 'python' diff --git a/o/OpenFOAM/OpenFOAM-7-cleanup.patch b/o/OpenFOAM/OpenFOAM-7-cleanup.patch new file mode 100644 index 00000000..d69c7afc --- /dev/null +++ b/o/OpenFOAM/OpenFOAM-7-cleanup.patch @@ -0,0 +1,313 @@ +# This patch removes all need for the ThirdParty files of OpenFOAM: +# we use EB dependencies for everything. It adjusts the paths, variables, etc +# We also let the install dir, compiler, etc be set by EB. +# Lastly, we also fix a small compile issue in 'ptscotchDecomp.C' +# by Jiri Furst , based on patch for OpenFOAM 5.0 and 4.1 by +# Kennet Hoste (HPC-UGent) and Ward Poelmans +diff -ru OpenFOAM-6-version-6.orig/applications/utilities/mesh/manipulation/setSet/Allwmake OpenFOAM-6-version-6/applications/utilities/mesh/manipulation/setSet/Allwmake +--- OpenFOAM-6-version-6.orig/applications/utilities/mesh/manipulation/setSet/Allwmake 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/applications/utilities/mesh/manipulation/setSet/Allwmake 2018-08-14 11:18:48.188975085 +0200 +@@ -7,19 +7,12 @@ + unset COMP_FLAGS LINK_FLAGS + + # Use readline if available +-if [ -f /usr/include/readline/readline.h ] ++if [ -f $EBROOTLIBREADLINE/include/readline/readline.h ] + then + echo " found -- enabling readline support." + export COMP_FLAGS="-DHAS_READLINE" + +- # readline may require ncurses +- if [ -f /usr/include/ncurses/ncurses.h ] +- then +- echo " found -- maybe required by readline." +- export LINK_FLAGS="-lreadline -lncurses" +- else +- export LINK_FLAGS="-lreadline" +- fi ++ export LINK_FLAGS="-L$EBROOTLIBREADLINE/lib -lreadline -L$EBROOTNCURSES -lncurses" + fi + + wmake $targetType +diff -ru OpenFOAM-6-version-6.orig/applications/utilities/postProcessing/graphics/PVReaders/Allwmake OpenFOAM-6-version-6/applications/utilities/postProcessing/graphics/PVReaders/Allwmake +--- OpenFOAM-6-version-6.orig/applications/utilities/postProcessing/graphics/PVReaders/Allwmake 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/applications/utilities/postProcessing/graphics/PVReaders/Allwmake 2018-08-14 11:21:25.280419729 +0200 +@@ -14,8 +14,8 @@ + } + + # ensure CMake gets the correct C/C++ compilers +- [ -n "$WM_CC" ] && export CC="$WM_CC" +- [ -n "$WM_CXX" ] && export CXX="$WM_CXX" ++# [ -n "$WM_CC" ] && export CC="$WM_CC" ++# [ -n "$WM_CXX" ] && export CXX="$WM_CXX" + + wmake $targetType vtkPVblockMesh + wmake $targetType vtkPVFoam +diff -ru OpenFOAM-6-version-6.orig/etc/bashrc OpenFOAM-6-version-6/etc/bashrc +--- OpenFOAM-6-version-6.orig/etc/bashrc 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/etc/bashrc 2018-08-14 11:29:14.168761602 +0200 +@@ -43,8 +43,9 @@ + # Please set to the appropriate path if the default is not correct. + # + [ "$BASH" -o "$ZSH_NAME" ] && \ +-export FOAM_INST_DIR=$(cd $(dirname ${BASH_SOURCE:-$0})/../.. && pwd -P) || \ +-export FOAM_INST_DIR=$HOME/$WM_PROJECT ++#export FOAM_INST_DIR=$(cd $(dirname ${BASH_SOURCE:-$0})/../.. && pwd -P) || \ ++#export FOAM_INST_DIR=$HOME/$WM_PROJECT ++# For Easybuild: set by the module + # export FOAM_INST_DIR=~$WM_PROJECT + # export FOAM_INST_DIR=/opt/$WM_PROJECT + # export FOAM_INST_DIR=/usr/local/$WM_PROJECT +diff -ru OpenFOAM-6-version-6.orig/etc/config.sh/CGAL OpenFOAM-6-version-6/etc/config.sh/CGAL +--- OpenFOAM-6-version-6.orig/etc/config.sh/CGAL 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/etc/config.sh/CGAL 2018-08-14 11:35:21.214457132 +0200 +@@ -35,33 +35,8 @@ + # + #------------------------------------------------------------------------------ + +-boost_version=boost-system +-cgal_version=cgal-system +-#cgal_version=CGAL-4.10 +- +-thirdPartyPath=$WM_THIRD_PARTY_DIR/platforms/$WM_ARCH$WM_COMPILER +- +-if [ "$boost_version" != "boost-system" ] +-then +- export BOOST_ARCH_PATH=$thirdPartyPath/$boost_version +- if [ -d "$BOOST_ARCH_PATH" ] +- then +- _foamAddLib $BOOST_ARCH_PATH/lib +- fi +-else +- unset BOOST_ARCH_PATH +-fi +- +-if [ "$cgal_version" != "cgal-system" ] +-then +- export CGAL_ARCH_PATH=$thirdPartyPath/$cgal_version +- if [ -d "$CGAL_ARCH_PATH" ] +- then +- _foamAddLib $CGAL_ARCH_PATH/lib$WM_COMPILER_LIB_ARCH +- fi +-else +- unset CGAL_ARCH_PATH +-fi ++export CGAL_ARCH_PATH=$EBROOTCGAL ++export BOOST_ARCH_PATH=$EBROOTBOOST + + if [ "$FOAM_VERBOSE" -a "$PS1" ] + then +@@ -70,6 +45,4 @@ + echo " $cgal_version at $CGAL_ARCH_PATH" 1>&2 + fi + +-unset thirdPartyPath +- + #------------------------------------------------------------------------------ +diff -ru OpenFOAM-6-version-6.orig/etc/config.sh/gperftools OpenFOAM-6-version-6/etc/config.sh/gperftools +--- OpenFOAM-6-version-6.orig/etc/config.sh/gperftools 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/etc/config.sh/gperftools 2018-08-14 11:37:07.582078984 +0200 +@@ -29,13 +29,7 @@ + # + #------------------------------------------------------------------------------ + +-version=svn +-gperftools_install=$WM_THIRD_PARTY_DIR/platforms/$WM_ARCH$WM_COMPILER +- +-GPERFTOOLS_VERSION=gperftools-$version +-GPERFTOOLS_ARCH_PATH=$gperftools_install/$GPERFTOOLS_VERSION +- +-export PATH=$GPERFTOOLS_ARCH_PATH/bin:$PATH +-export LD_LIBRARY_PATH=$GPERFTOOLS_ARCH_PATH/lib:$LD_LIBRARY_PATH ++GPERFTOOLS_VERSION=gperftools-$EBVERSIONGPERFTOOLS ++GPERFTOOLS_ARCH_PATH=$EBROOTGPERFTOOLS + + #------------------------------------------------------------------------------ +diff -ru OpenFOAM-6-version-6.orig/etc/config.sh/metis OpenFOAM-6-version-6/etc/config.sh/metis +--- OpenFOAM-6-version-6.orig/etc/config.sh/metis 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/etc/config.sh/metis 2018-08-14 11:39:06.204657280 +0200 +@@ -34,7 +34,7 @@ + # + #------------------------------------------------------------------------------ + +-export METIS_VERSION=metis-5.1.0 +-export METIS_ARCH_PATH=$WM_THIRD_PARTY_DIR/platforms/$WM_ARCH$WM_COMPILER$WM_PRECISION_OPTION$WM_LABEL_OPTION/$METIS_VERSION ++export METIS_VERSION=metis-$EBVERSIONMETIS ++export METIS_ARCH_PATH=$EBROOTMETIS + + #------------------------------------------------------------------------------ +diff -ru OpenFOAM-6-version-6.orig/etc/config.sh/mpi OpenFOAM-6-version-6/etc/config.sh/mpi +--- OpenFOAM-6-version-6.orig/etc/config.sh/mpi 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/etc/config.sh/mpi 2018-08-14 11:45:15.876343167 +0200 +@@ -257,6 +257,9 @@ + _foamAddPath $MPI_ARCH_PATH/bin64 + _foamAddLib $MPI_ARCH_PATH/lib64 + ;; ++EASYBUILDMPI) ++ export FOAM_MPI=mpi ++ ;; + *) + export FOAM_MPI=dummy + ;; +diff -ru OpenFOAM-6-version-6.orig/etc/config.sh/settings OpenFOAM-6-version-6/etc/config.sh/settings +--- OpenFOAM-6-version-6.orig/etc/config.sh/settings 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/etc/config.sh/settings 2018-08-14 11:53:15.092639797 +0200 +@@ -61,11 +61,11 @@ + 64) + WM_ARCH=linux64 + export WM_COMPILER_LIB_ARCH=64 +- export WM_CC='gcc' +- export WM_CXX='g++' +- export WM_CFLAGS='-m64 -fPIC' +- export WM_CXXFLAGS='-m64 -fPIC -std=c++0x' +- export WM_LDFLAGS='-m64' ++ export WM_CC=$CC ++ export WM_CXX=$CXX ++ export WM_CFLAGS=$CFLAGS ++ export WM_CXXFLAGS=$CXXFLAGS ++ export WM_LDFLAGS=$LDFLAGS + ;; + *) + echo "Unknown WM_ARCH_OPTION '$WM_ARCH_OPTION', should be 32 or 64"\ +diff -ru OpenFOAM-6-version-6.orig/src/parallel/decompose/ptscotchDecomp/Make/options OpenFOAM-6-version-6/src/parallel/decompose/ptscotchDecomp/Make/options +--- OpenFOAM-6-version-6.orig/src/parallel/decompose/ptscotchDecomp/Make/options 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/src/parallel/decompose/ptscotchDecomp/Make/options 2018-08-14 11:55:27.323169812 +0200 +@@ -5,14 +5,7 @@ + $(PFLAGS) $(PINC) \ + -I$(FOAM_SRC)/Pstream/mpi/lnInclude \ + -I$(SCOTCH_ARCH_PATH)/include/$(FOAM_MPI) \ +- -I$(SCOTCH_ARCH_PATH)/include \ +- -I/usr/include/scotch \ + -I../decompositionMethods/lnInclude + + LIB_LIBS = \ +- -L$(SCOTCH_ARCH_PATH)/lib \ +- -L$(FOAM_EXT_LIBBIN)/$(FOAM_MPI) \ +- -lptscotch \ +- -lptscotcherrexit \ +- -lscotch \ +- -lrt ++ -L$(SCOTCH_ARCH_PATH)/lib -L$(FOAM_EXT_LIBBIN)/$(FOAM_MPI) -lptscotch -lptscotcherrexit -lscotch ${LINK_FLAGS} -lrt +diff -ru OpenFOAM-6-version-6.orig/src/parallel/decompose/ptscotchDecomp/ptscotchDecomp.C OpenFOAM-6-version-6/src/parallel/decompose/ptscotchDecomp/ptscotchDecomp.C +--- OpenFOAM-6-version-6.orig/src/parallel/decompose/ptscotchDecomp/ptscotchDecomp.C 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/src/parallel/decompose/ptscotchDecomp/ptscotchDecomp.C 2018-08-14 11:57:24.057754914 +0200 +@@ -31,10 +31,11 @@ + #include "SubField.H" + #include "PstreamGlobals.H" + ++#include ++ + extern "C" + { + #include +- #include + #include "ptscotch.h" + } + +diff -ru OpenFOAM-6-version-6.orig/src/parallel/decompose/scotchDecomp/Make/options OpenFOAM-6-version-6/src/parallel/decompose/scotchDecomp/Make/options +--- OpenFOAM-6-version-6.orig/src/parallel/decompose/scotchDecomp/Make/options 2018-07-09 18:01:02.000000000 +0200 ++++ OpenFOAM-6-version-6/src/parallel/decompose/scotchDecomp/Make/options 2018-08-14 11:58:42.345476668 +0200 +@@ -8,7 +8,6 @@ + EXE_INC = \ + $(PFLAGS) $(PINC) \ + -I$(SCOTCH_ARCH_PATH)/include \ +- -I/usr/include/scotch \ + -I../decompositionMethods/lnInclude + + LIB_LIBS = \ +--- OpenFOAM-7-version-7/etc/config.sh/paraview.orig 2019-07-05 15:06:58.000000000 +0200 ++++ OpenFOAM-7-version-7/etc/config.sh/paraview 2019-10-21 10:05:22.064411589 +0200 +@@ -41,21 +41,6 @@ + ) \ + && PATH="$cleaned" + +-# Determine the cmake to be used +-unset CMAKE_HOME +-for cmake in cmake-3.2.1 cmake-2.8.12.1 cmake-2.8.8 cmake-2.8.4 cmake-2.8.3 \ +- cmake-2.8.1 cmake-3.9.0 +-do +- cmake=$WM_THIRD_PARTY_DIR/platforms/$WM_ARCH$WM_COMPILER/$cmake +- if [ -r $cmake ] +- then +- export CMAKE_HOME=$cmake +- export CMAKE_ROOT=$cmake +- export PATH=$CMAKE_HOME/bin:$PATH +- break +- fi +-done +- + + #- ParaView version, automatically determine major version + #export ParaView_VERSION=3.12.0 +@@ -67,7 +52,8 @@ + #export ParaView_VERSION=5.0.1 + #export ParaView_VERSION=5.4.0 + #export ParaView_VERSION=5.5.0 +-export ParaView_VERSION=5.6.0 ++#export ParaView_VERSION=5.6.0 ++export ParaView_VERSION=$EBVERSIONPARAVIEW + export ParaView_MAJOR=detect + + #export ParaView_GL=system +@@ -110,21 +96,15 @@ + paraviewInstDir=$WM_THIRD_PARTY_DIR/ParaView-$ParaView_VERSION + paraviewArchName=ParaView-$ParaView_VERSION + +-export ParaView_DIR=$WM_THIRD_PARTY_DIR/platforms/$WM_ARCH$WM_COMPILER/$paraviewArchName ++export ParaView_DIR=$EBROOTPARAVIEW + + # Set paths if binaries or source are present + if [ -r $ParaView_DIR -o -r $paraviewInstDir ] + then + export ParaView_INCLUDE_DIR=$ParaView_DIR/include/paraview-$ParaView_MAJOR +- if [ ! -d $ParaView_INCLUDE_DIR -a -d $ParaView_DIR/include/paraview-3.0 ] +- then +- export ParaView_INCLUDE_DIR=$ParaView_DIR/include/paraview-3.0 +- fi + + ParaView_LIB_DIR=$ParaView_DIR/lib/paraview-$ParaView_MAJOR + +- export PATH=$ParaView_DIR/bin:$PATH +- export LD_LIBRARY_PATH=$ParaView_LIB_DIR:$LD_LIBRARY_PATH + export PV_PLUGIN_PATH=$FOAM_LIBBIN/paraview-$ParaView_MAJOR + + if [ "$FOAM_VERBOSE" -a "$PS1" ] +@@ -137,16 +117,16 @@ + fi + + # Add in python libraries if required +- paraviewPython=$ParaView_DIR/Utilities/VTKPythonWrapping +- if [ -r $paraviewPython ] +- then +- if [ "$PYTHONPATH" ] +- then +- export PYTHONPATH=$PYTHONPATH:$paraviewPython:$ParaView_LIB_DIR +- else +- export PYTHONPATH=$paraviewPython:$ParaView_LIB_DIR +- fi +- fi ++# paraviewPython=$ParaView_DIR/Utilities/VTKPythonWrapping ++# if [ -r $paraviewPython ] ++# then ++# if [ "$PYTHONPATH" ] ++# then ++# export PYTHONPATH=$PYTHONPATH:$paraviewPython:$ParaView_LIB_DIR ++# else ++# export PYTHONPATH=$paraviewPython:$ParaView_LIB_DIR ++# fi ++# fi + + [ "$ParaView_GL" = mesa ] && alias paraview="paraview --mesa" + else +--- OpenFOAM-7-version-7/etc/config.sh/scotch.orig 2019-10-21 10:09:47.397150088 +0200 ++++ OpenFOAM-7-version-7/etc/config.sh/scotch 2019-10-21 10:11:22.047494052 +0200 +@@ -37,7 +37,7 @@ + # + #------------------------------------------------------------------------------ + +-export SCOTCH_VERSION=scotch_6.0.6 +-export SCOTCH_ARCH_PATH=$WM_THIRD_PARTY_DIR/platforms/$WM_ARCH$WM_COMPILER$WM_PRECISION_OPTION$WM_LABEL_OPTION/$SCOTCH_VERSION ++export SCOTCH_VERSION=scotch_$EBVERSIONSCOTCH ++export SCOTCH_ARCH_PATH=$EBROOTSCOTCH + + #------------------------------------------------------------------------------ diff --git a/o/OpenFOAM/OpenFOAM-7-foss-2018a.eb b/o/OpenFOAM/OpenFOAM-7-foss-2018a.eb new file mode 100644 index 00000000..ccf857c5 --- /dev/null +++ b/o/OpenFOAM/OpenFOAM-7-foss-2018a.eb @@ -0,0 +1,42 @@ +# IT4Innovations 2019 + +name = 'OpenFOAM' +version = '7' + +homepage = 'http://www.openfoam.org/' +description = """OpenFOAM is a free, open source CFD software package. + OpenFOAM has an extensive range of features to solve anything from complex fluid flows + involving chemical reactions, turbulence and heat transfer, + to solid dynamics and electromagnetics.""" + +toolchain = {'name': 'foss', 'version': '2018a'} +toolchainopts = {'cstd': 'c++11'} + +source_urls = [ + 'https://github.com/OpenFOAM/OpenFOAM-%(version_major)s/archive'] +sources = ['version-%(version)s.tar.gz'] +patches = ['OpenFOAM-%(version)s-cleanup.patch'] +checksums = [ + '638b38ae0e80cbb1201abec3f5c88641', # version-7.tar.gz + 'f164071cfb2b2b98b628e8bd79133ee1', # OpenFOAM-7-cleanup.patch +] + +dependencies = [ + ('libreadline', '7.0', '', True), + ('ncurses', '6.1', '', True), + # OpenFOAM requires 64 bit METIS using 32 bit indexes (array indexes) + ('METIS', '5.1.0', '', True), + ('SCOTCH', '6.0.6'), + ('CGAL', '4.11.1'), + ('ParaView', '5.4.1', '-mpi'), +] + +builddependencies = [ + ('Bison', '3.0.5', '', True), + ('CMake', '3.13.1', '', True), + ('flex', '2.6.4', '', True), +] + +modextrapaths = {'PATH': 'OpenFOAM-%(version)s/bin'} + +moduleclass = 'cae' diff --git a/o/OpenFOAM/OpenFOAM-7-intel-2017a.eb b/o/OpenFOAM/OpenFOAM-7-intel-2017a.eb new file mode 100644 index 00000000..0849c6e0 --- /dev/null +++ b/o/OpenFOAM/OpenFOAM-7-intel-2017a.eb @@ -0,0 +1,40 @@ +# IT4Innovations 2018 + +name = 'OpenFOAM' +version = '7' + +homepage = 'http://www.openfoam.org/' +description = """OpenFOAM is a free, open source CFD software package. + OpenFOAM has an extensive range of features to solve anything from complex fluid flows + involving chemical reactions, turbulence and heat transfer, + to solid dynamics and electromagnetics.""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'cstd': 'c++11'} + +source_urls = [ + 'https://github.com/OpenFOAM/OpenFOAM-%(version_major)s/archive'] +sources = ['version-%(version)s.tar.gz'] +patches = ['OpenFOAM-%(version)s-cleanup.patch'] +checksums = [ + '638b38ae0e80cbb1201abec3f5c88641', # version-7.tar.gz + 'f164071cfb2b2b98b628e8bd79133ee1', # OpenFOAM-7-cleanup.patch +] + +dependencies = [ + ('libreadline', '7.0', '', True), + ('ncurses', '6.1', '', True), + # OpenFOAM requires 64 bit METIS using 32 bit indexes (array indexes) + ('METIS', '5.1.0'), + ('SCOTCH', '6.0.5a'), + ('CGAL', '4.8.1'), + ('ParaView', '5.4.1', '-mpi'), +] + +builddependencies = [ + ('Bison', '3.0.4', '', True), + ('CMake', '3.11.4', '', ('GCC', '6.3.0-2.27')), + ('flex', '2.6.4', '', True), +] + +moduleclass = 'cae' diff --git a/o/osm2pgsql/osm2pgsql-1.0.0-intel-2017c.eb b/o/osm2pgsql/osm2pgsql-1.0.0-intel-2017c.eb new file mode 100644 index 00000000..f98a166f --- /dev/null +++ b/o/osm2pgsql/osm2pgsql-1.0.0-intel-2017c.eb @@ -0,0 +1,44 @@ +# IT4Innovations 2019 + +easyblock = 'CMakeMake' + +name = 'osm2pgsql' +version = '1.0.0' + +homepage = 'http://wiki.openstreetmap.org/wiki/Osm2pgsql' +description = "osm2pgsql is a command-line based program that converts OpenStreetMap data to postGIS-enabled PostgreSQL databases" + +toolchain = {'name': 'intel', 'version': '2017c'} + +source_urls = ['https://github.com/openstreetmap/osm2pgsql/archive/'] +sources = ['%(version)s.tar.gz'] + +#patches = ['osm2pgsql-%(version)s_fix.patch'] + +files_to_copy = ['%(builddir)s/osm2pgsql'] + +configopts = '-DCMAKE_CXX_COMPILER=icpc -DCMAKE_CXX_FLAGS=-std=c++11' + +separate_build_dir = True + +builddependencies = [ + ('CMake', '3.14.1', '', True) +] + +dependencies = [ + ('expat', '2.2.6', '', True), + ('PROJ_4', '4.9.2', '', True), + ('GEOS', '3.7.1', '-Py-2.7', True), + ('zlib', '1.2.11', '', True), + ('Boost', '1.68.0'), + ('Lua', '5.1.4-8', '', True), + ('bzip2', '1.0.6', '', True), + ('PostgreSQL', '11.3', '-Py-2.7', True), +] + +sanity_check_paths = { + 'files': ['bin/osm2pgsql'], + 'dirs': [], +} + +moduleclass = 'tools' diff --git a/p/PyCifRW/PyCifRW-4.4-Py-3.6.eb b/p/PyCifRW/PyCifRW-4.4-Py-3.6.eb new file mode 100644 index 00000000..f653d125 --- /dev/null +++ b/p/PyCifRW/PyCifRW-4.4-Py-3.6.eb @@ -0,0 +1,19 @@ +# IT4Innovations 2019 + +easyblock = "PythonPackage" + +name = 'PyCifRW' +version = '4.4' + +homepage = 'https://www.iucr.org/resources/cif/software/pycifrw' +description = """PyCifRW provides support for reading and writing CIF (Crystallographic Information Format) files using Python""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = ['PyCifRW-%(version)s.tar.gz'] + +sanity_check_paths = {'files': [], 'dirs': [ + 'lib/python3.6/site-packages/PyCifRW-%(version)s-py3.6.egg/'], } + +moduleclass = 'python' diff --git a/s/spglib-python/spglib-python-1.10.2.4-Py-3.6.eb b/s/spglib-python/spglib-python-1.10.2.4-Py-3.6.eb deleted file mode 100644 index 91d1fb7d..00000000 --- a/s/spglib-python/spglib-python-1.10.2.4-Py-3.6.eb +++ /dev/null @@ -1,21 +0,0 @@ -# IT4Innovations 2018 - -easyblock = "PythonPackage" -name = 'spglib-python' -version = '1.10.2.4' - -homepage = 'https://pypi.python.org/pypi/spglib' -description = 'Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C.' - -toolchain = {'name': 'Py', 'version': '3.6'} - -source_urls = [ - 'https://pypi.python.org/packages/8a/7a/3f74fda3760e1fff770c4af0705874722f735f48be6610e9975c9fc6496a'] -sources = ['spglib-%(version)s.tar.gz'] - -options = {'modulename': 'spglib'} - -sanity_check_paths = {'files': [], 'dirs': [ - 'lib/python3.6/site-packages/spglib-%(version)s-py3.6-linux-x86_64.egg'], } - -moduleclass = 'python' diff --git a/s/spglib/spglib-1.14.1-Py-3.6.eb b/s/spglib/spglib-1.14.1-Py-3.6.eb new file mode 100644 index 00000000..c4063134 --- /dev/null +++ b/s/spglib/spglib-1.14.1-Py-3.6.eb @@ -0,0 +1,23 @@ +# IT4Innovations 2019 + +easyblock = "PythonPackage" + +name = 'spglib' +version = '1.14.1' + +homepage = 'https://pypi.python.org/pypi/spglib' +description = 'Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C.' + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_LOWER_SOURCE] +sources = ['spglib-%(version)s.post0.tar.gz'] + +options = {'modulename': 'spglib'} + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.6/site-packages/spglib-%(version)s.post0-py3.6-linux-x86_64.egg'], +} + +moduleclass = 'python'