new file: a/ASE/ASE-3.18.1-Py-3.6.eb

new file: a/Arrow/Arrow-0.15.0-intel-2018a-Py-3.6.eb new file: b/BoltzTraP2/BoltzTraP2-19.7.3-Py-3.6.eb new file: b/Boost/Boost-1.70.0-intel-2017c.eb new file: b/Boost/Boost-1.70.0-intel-2018a-Py-3.6.eb new file: b/Boost/Boost-1.70.0-intel-2018a.eb new file: c/CIF2Cell/CIF2Cell-2.0.0a1-Py-3.6.eb new file: c/click/click-7.0-Py-3.6.eb new file: n/natsort/natsort-6.0.0-Py-3.6.eb new file: o/OpenFOAM/OpenFOAM-7-cleanup.patch new file: o/OpenFOAM/OpenFOAM-7-foss-2018a.eb new file: o/OpenFOAM/OpenFOAM-7-intel-2017a.eb new file: o/osm2pgsql/osm2pgsql-1.0.0-intel-2017c.eb new file: p/PyCifRW/PyCifRW-4.4-Py-3.6.eb new file: s/spglib/spglib-1.14.1-Py-3.6.eb deleted: s/spglib-python/spglib-python-1.10.2.4-Py-3.6.eb
2025-04-07 15:32:11 +01:00 · 2019-10-23 12:02:58 +02:00 · 2019-10-23 12:02:58 +02:00 · d4acbfbf7c
commit d4acbfbf7c
parent f3fe36a540
16 changed files with 758 additions and 21 deletions
--- a/a/ASE/ASE-3.18.1-Py-3.6.eb
+++ 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'
--- 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
@ -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'
--- a/b/BoltzTraP2/BoltzTraP2-19.7.3-Py-3.6.eb
+++ 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'
--- a/b/Boost/Boost-1.70.0-intel-2017c.eb
+++ 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'
--- 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
@ -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'
--- a/b/Boost/Boost-1.70.0-intel-2018a.eb
+++ 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'
--- a/c/CIF2Cell/CIF2Cell-2.0.0a1-Py-3.6.eb
+++ 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'
--- a/c/click/click-7.0-Py-3.6.eb
+++ 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'
--- a/n/natsort/natsort-6.0.0-Py-3.6.eb
+++ 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'
--- a/o/OpenFOAM/OpenFOAM-7-cleanup.patch
+++ 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 <jiri.furst@gmail.com>, based on patch for OpenFOAM 5.0 and 4.1 by 
+# Kennet Hoste (HPC-UGent) and Ward Poelmans <wpoely86@gmail.com>
+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 $EBROOTLIBREADLINE/include/readline/readline.h ]
+ then
+     echo "    found <readline/readline.h>  --  enabling readline support."
+     export COMP_FLAGS="-DHAS_READLINE"
+ 
+-    # readline may require ncurses
+-    if [ -f /usr/include/ncurses/ncurses.h ]
+-    then
+-        echo "    found <ncurses/ncurses.h>  --  maybe required by readline."
+-        export LINK_FLAGS="-lreadline -lncurses"
+-    else
+-        export LINK_FLAGS="-lreadline"
+-    fi
+    export LINK_FLAGS="-L$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 <mpi.h>
+
+ extern "C"
+ {
+     #include <stdio.h>
+-    #include <mpi.h>
+     #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
+ 
+ #------------------------------------------------------------------------------
--- a/o/OpenFOAM/OpenFOAM-7-foss-2018a.eb
+++ 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'
--- a/o/OpenFOAM/OpenFOAM-7-intel-2017a.eb
+++ 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'
--- a/o/osm2pgsql/osm2pgsql-1.0.0-intel-2017c.eb
+++ 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'
--- a/p/PyCifRW/PyCifRW-4.4-Py-3.6.eb
+++ 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'
--- 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
@ -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'
--- a/s/spglib/spglib-1.14.1-Py-3.6.eb
+++ 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'