Merge branch 'it4i-salomon'

b/Boost/Boost-1.68.0-foss-2019a.eb

@@ -0,0 +1,25 @@
+# IT4Innovations 2019
+
+name = 'Boost'
+version = '1.68.0'
+
+homepage = 'http://www.boost.org/'
+description = """Boost provides free peer-reviewed portable C++ source libraries."""
+
+toolchain = {'name': 'foss', 'version': '2019a'}
+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'

g/GTK+/GTK+-3.24.8-GCCcore-8.2.0.eb

@@ -0,0 +1,50 @@
+# IT4Innovations 2019
+
+easyblock = 'ConfigureMake'
+
+name = 'GTK+'
+version = '3.24.8'
+
+homepage = 'https://developer.gnome.org/gtk+/stable/'
+description = """
+ The GTK+ 2 package contains libraries used for creating graphical user interfaces for applications.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '8.2.0'}
+
+source_urls = [FTPGNOME_SOURCE]
+sources = [SOURCELOWER_TAR_XZ]
+checksums = ['666962de9b9768fe9ca785b0e2f42c8b9db3868a12fa9b356b167238d70ac799']
+
+builddependencies = [
+    ('binutils', '2.31.1'),
+    ('GObject-Introspection', '1.60.1', '-Python-3.7.2'),
+    ('gettext', '0.19.8.1'),
+    ('pkg-config', '0.29.2'),
+    ('cairo', '1.16.0'),
+    ('Perl', '5.28.1'),
+]
+
+dependencies = [
+    ('ATK', '2.32.0'),
+    ('at-spi2-atk', '2.32.0'),
+    ('Gdk-Pixbuf', '2.38.1'),
+    ('Pango', '1.43.0'),
+    ('libepoxy', '1.5.3'),
+    ('X11', '20190311'),
+    ('FriBidi', '1.0.5'),
+]
+
+configopts = "--disable-silent-rules --disable-glibtest --enable-introspection=yes --disable-visibility "
+
+sanity_check_paths = {
+    'files': ['bin/gtk-update-icon-cache', 'lib/libgtk-%%(version_major)s.%s' % SHLIB_EXT],
+    'dirs': ['include/gtk-%(version_major)s.0'],
+}
+
+modextrapaths = {
+    'GI_TYPELIB_PATH': 'share',
+    'XDG_DATA_DIRS': 'share',
+}
+
+moduleclass = 'vis'

m/Meld/Meld-3.20.1-Python-3.7.2.eb

@@ -0,0 +1,28 @@
+# IT4Innovations 2019
+
+easyblock = 'PythonPackage'
+
+name = 'Meld'
+version = '3.20.1'
+
+homepage = 'https://meldmerge.org/'
+description = """Meld is a visual diff and merge tool targeted at developers. Meld helps you compare files, directories, and version controlled projects. It provides two- and three-way comparison of both files and directories, and has support for many popular version control systems."""
+
+toolchain = {'name': 'GCCcore', 'version': '8.2.0'}
+
+source_urls = ['https://download.gnome.org/sources/meld/3.20/']
+sources = ['meld-%(version)s.tar.xz']
+
+
+dependencies = [
+    ('Python', '3.7.2'),
+    ('GTK+', '3.24.8'),
+    ('GLib', '2.60.1'),
+    ('cairo', '1.16.0'),
+    ('GObject-Introspection', '1.60.1', '-Python-3.7.2'),
+]
+
+sanity_check_paths = {'files': [], 'dirs': [
+    'lib/python3.7/site-packages/meld'], }
+
+moduleclass = 'python'

o/OpenMPI/OpenMPI-3.1.4-GCC-6.3.0-2.27.eb

@@ -0,0 +1,62 @@
+# IT4Innovations 2019
+
+easyblock = 'ConfigureMake'
+
+name = 'OpenMPI'
+version = '3.1.4'
+
+homepage = 'http://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-2 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
+
+source_urls = [
+    'http://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+builddependencies = [
+    ('Java', '1.8.0_121', '', True)
+]
+
+dependencies = [
+    ('hwloc', '1.11.7'),
+    ('zlib', '1.2.11', '', True),
+    ('libxml2', '2.9.4', '', True),
+]
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+# suppress failure modes in relation to mpirun path
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+# configopts += '--disable-dlopen '  # dont disable dlopen!
+# https://github.com/open-mpi/ompi/issues/3630
+configopts += '--with-tm=/opt/pbs/default '  # Enable PBS
+configopts += '--enable-mpi-java '  # Java support RT#4090
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+
+# for PBS Pro 13
+preconfigopts = 'export LIBS="-ldl" && '
+
+# to enable SLURM integration (site-specific)
+# configopts += '--with-slurm --with-pmi=/usr/include/slurm --with-pmi-libdir=/usr'
+
+# needed for --with-verbs
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
+                'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
+                }
+
+moduleclass = 'mpi'

p/PyGTK/PyGTK-2.24.0-Python-2.7.13.eb

@@ -1,56 +0,0 @@
-easyblock = 'ConfigureMake'
-
-name = 'PyGTK'
-version = '2.24.0'
-
-homepage = 'http://www.pygtk.org/'
-description = """PyGTK lets you to easily create programs with a graphical user interface
- using the Python programming language."""
-
-toolchain = {'name': 'dummy', 'version': ''}
-
-source_urls = [PYPI_SOURCE]
-sources = [SOURCELOWER_TAR_BZ2]
-
-#patches = ['pygtk-2.24.0.patch']
-
-pyver = '2.7.13'
-pyshortver = '.'.join(pyver.split('.')[:2])
-versionsuffix = '-Python-%s' % pyver
-
-glibver = '2.52.0'
-dependencies = [
-    ('Python', pyver),
-    ('GLib', glibver),
-    ('PyGObject', '2.28.6', versionsuffix),
-    #    ('GTK+', '2.24.28'),
-    #    ('ATK', '2.18.0'),
-    ('cairo', '1.14.12'),
-    #    ('libglade', '2.6.4'),
-]
-
-postinstallcmds = [
-    "sed -i s#'codegendir=${datadir}'#codegendir=$EBROOTPYGOBJECT/share# %(installdir)s/lib/pkgconfig/pygtk-2.0.pc",
-    "sed -i s#'exec_prefix=${prefix}'#exec_prefix=$EBROOTPYGOBJECT# %(installdir)s/bin/pygtk-codegen-2.0",
-]
-
-modextrapaths = {
-    'PYTHONPATH': [
-        'lib/python%s/site-packages' % pyshortver,
-        'lib64/python%s/site-packages' % pyshortver,
-        'lib/python%s/site-packages/gtk-%%(version_major)s.0' % pyshortver,
-        'lib64/python%s/site-packages/gtk-%%(version_major)s.0' % pyshortver,
-    ],
-}
-
-sanity_check_paths = {
-    'files': ['lib/pkgconfig/pygtk-%(version_major)s.0.pc'],
-    'dirs': ['lib/pygtk'],
-}
-
-# sanity_check_commands = [
-#    ('python', "-c 'import gtk'"),
-#    ('python', "-c 'import gtk.glade'"),
-#]
-
-moduleclass = 'vis'

r/RSPt/RSPTmake.inc

@@ -0,0 +1,17 @@
+#RSPTautomake:  ifort -DMPI
+#FORTRAN:
+FCOMPILER      = mpiifort
+F90COMPILER    = mpiifort
+FCOMPILERFLAGS = -O2
+FCPPFLAGS      = -DMPI
+FORTRANLIBS    = -lifcore -lsvml -lirc -lifport -limf
+#C:
+CCOMPILER      = mpiicc
+CCOMPILERFLAGS = -O2
+CPPFLAGS       = -DMPI
+#LIBRARIES AND INCLUDE DIRECTORIES
+LAPACKLIB      =
+BLASLIB        = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
+FFTWLIB        = -L/apps/all/FFTW/3.3.8-intel-2017c/lib -lfftw3
+#EXTRALIBS      = -lmpi_f77 -lmpi_f90
+INCLUDEDIRS    = -I/apps/all/FFTW/3.3.8-intel-2017c/lib/../include

r/RSPt/RSPt-1.1-intel-2017c.eb

@@ -0,0 +1,31 @@
+# IT4Innovations 2019
+
+easyblock = 'MakeCp'
+
+name = 'RSPt'
+version = '1.1'
+
+homepage = 'http://www.physics.uu.se/research/materials-theory/ongoing-research/code-development/rspt-main/'
+description = """RSPt is a code for electronic structure calculations
+and its acronym stands for Relativistic Spin Polarized toolkit."""
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+
+sources = ['rspt-master.zip']
+
+patches = ['RSPt-1.1-intel-2017c.patch']
+
+dependencies = [
+        ('FFTW', '3.3.8'),
+]
+
+maxparallel = 1
+
+files_to_copy = ["bin", "documentation", "include", "lib", "testsuite"]
+
+sanity_check_paths = {
+    'files': ['bin/atan2of', 'lib/libjxwac.a'],
+    'dirs': []
+}
+
+moduleclass = 'phys'

r/RSPt/RSPt-1.1-intel-2017c.patch

@@ -0,0 +1,22 @@
+--- RSPTmakes/RSPTautomake/RSPTautomake.sh.orig	2019-08-09 13:45:12.038398676 +0200
++++ RSPTmakes/RSPTautomake/RSPTautomake.sh	2019-08-09 13:48:37.184735110 +0200
+@@ -168,8 +168,8 @@
+    echo "#RSPTautomake: " $FCOMPILER $FCPPFLAGS > ../../RSPTmake.inc
+    if [ -n "$FCPPFLAGS" ]
+    then
+-      CCOMPILER="mpicc"
+-      FCOMPILER="mpif90"
++      CCOMPILER="mpiicc"
++      FCOMPILER="mpiifort"
+    fi
+    echo "#FORTRAN:">> ../../RSPTmake.inc
+    echo "FCOMPILER      =" $FCOMPILER >> ../../RSPTmake.inc
+@@ -185,7 +185,7 @@
+    echo "LAPACKLIB      =" $LAPACKLIB >> ../../RSPTmake.inc
+    echo "BLASLIB        =" $BLASLIB >> ../../RSPTmake.inc
+    echo "FFTWLIB        =" $FFTWLIB >> ../../RSPTmake.inc
+-   echo "EXTRALIBS      =" $EXTRALIBS >> ../../RSPTmake.inc
++#   echo "EXTRALIBS      =" $EXTRALIBS >> ../../RSPTmake.inc
+    echo "INCLUDEDIRS    =" $INCLUDEDIRS >> ../../RSPTmake.inc
+ else
+    echo "RSPTautomake failed to find a suitable FCOMPILER. Please load the appropriate modules and try again."

s/SPRKKR/SPRKKR-7.7.2-intel-2017c.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 2019
+
+easyblock = 'MakeCp'
+
+name = 'SPRKKR'
+version = '7.7.2'
+
+homepage = 'http://olymp.cup.uni-muenchen.de/index.php?option=com_content&view=article&id=8&catid=4&Itemid=7&lang=en'
+description = """The SPRKKR band structure package allows to calculate the electronic
+ structure of arbitrary 3-D periodic systems, including systems with chemical disorder."""
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+
+sources = ['SPRKKR7_7_2.zip']
+
+patches = ['SPRKKR-7.7.2-intel-2017c.patch']
+
+dependencies = [
+        ('git', '2.21.0', '', True),
+        ('dos2unix', '7.4.0', '', True),
+]
+
+prebuildopts = "dos2unix gitstamp.sh && chmod +x gitstamp.sh && mkdir bin && "
+
+buildopts = "allmpi"
+
+maxparallel = 1
+
+files_to_copy = ["bin"]
+
+sanity_check_paths = {
+    'files': ['bin/embgen7.7.2MPI', 'bin/kkrchi7.7.2MPI'],
+    'dirs': []
+}
+
+moduleclass = 'phys'

s/SPRKKR/SPRKKR-7.7.2-intel-2017c.patch

@@ -0,0 +1,75 @@
+--- make.inc.orig	2017-07-31 11:14:42.000000000 +0200
++++ make.inc	2019-08-12 12:22:26.599183838 +0200
+@@ -2,7 +2,7 @@
+ # Here the common makefile starts which does depend on the OS              ####
+ ###############################################################################
+ #
+-#  FC:          compiler name and common options e.g. f77 -c 
++#  FC:          compiler name and common options e.g. f77 -c
+ #  LINK:        linker name and common options e.g. g77 -shared
+ #  FFLAGS:      optimization e.g. -O3
+ #  OP0:         force nooptimisation for some routiens e.g. -O0
+@@ -10,45 +10,48 @@
+ #  LIB:         library names   e.g. -L/usr/lib -latlas -lblas -llapack
+ #               (lapack and blas libraries are needed)
+ #  BUILD_TYPE:  string "debug" switches on debugging options
+-#               (NOTE: you may call, e.g. "make scf BUILD_TYPE=debug" 
++#               (NOTE: you may call, e.g. "make scf BUILD_TYPE=debug"
+ #                to produce executable with debugging flags from command line)
+-#  BIN:         directory for executables 
++#  BIN:         directory for executables
+ #  INCLUDE:     directory for include files
+-#               (NOTE: directory with mpi include files has to be properly set 
++#               (NOTE: directory with mpi include files has to be properly set
+ #                even for sequential executable)
+ ###############################################################################
+ 
+-BUILD_TYPE ?=  
+-BUILD_TYPE := debug
++BUILD_TYPE ?=
++#BUILD_TYPE := debug
+ 
+-VERSION = 7.7.0
++VERSION = 7.7.2
+ 
+ ifeq ($(BUILD_TYPE), debug)
+  VERSION := $(VERSION)$(BUILD_TYPE)
+ endif
+ 
+ #BIN = .
+- BIN=~/bin
++ BIN=bin
+ #BIN=/tmp/$(USER)
+ 
+-LIB = $(LIB_MKL) 
++LIB = $(LIB_MKL)
+ 
+-LIBMPI = 
++LIBMPI =
+ 
+-# Include mpif.h 
+-INCLUDE = -I/usr/lib/openmpi/include
++# Include mpif.h
++#INCLUDE = -I/apps/all/impi/2017.4.239-iccifort-2017.7.259-GCC-6.3.0-2.27/intel64/include
+ 
+-OP0 = 
++OP0 =
+ 
+ ifeq ($(BUILD_TYPE), debug)
+  FFLAGS = -O0 -check all -traceback -fpe0 -g -fp-stack-check -ftrapuv -CU
+ else
+- FFLAGS = -O2 -axSSE4.2 -diag-disable remark
++ FFLAGS = -O2 -xHost -diag-disable remark
+ endif
+ 
++BLAS=-L$(EBROOTIMKL)/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -liomp5
+ 
+-FC   = mpif90.openmpi -c -w $(FFLAGS) $(INCLUDE)
+-LINK = mpif90.openmpi       $(FFLAGS) $(INCLUDE)
++LAPACK=-L$(EBROOTIMKL)/mkl/lib/intel64 -lmkl_lapack
++
++FC   = mpiifort -c -w $(FFLAGS) $(INCLUDE)
++LINK = mpiifort       $(FFLAGS) $(INCLUDE) $(BLAS) $(LAPACK)
+ 
+ MPI=MPI
+