new file: p/ParaView/ParaView-5.4.0-intel-2017a-OSPRay.eb

new file:   v/VASP/VASP-5.4.4-intel-2015b-mkl=sequential.eb
	modified:   v/VASP/VASP-5.4.4-intel-2017a-mkl=sequential.eb
	deleted:    v/VASP/.VASP-5.4.4-intel-2017a-mkl=sequential.eb.swp

p/ParaView/ParaView-5.4.0-intel-2017a-OSPRay.eb

@@ -0,0 +1,52 @@
+easyblock = 'CMakeMake'
+
+name = 'ParaView'
+version = '5.4.0'
+versionsuffix = '-mpi-OSPRay'
+
+homepage = "http://www.paraview.org"
+description = "ParaView is a scientific parallel visualizer."
+
+toolchain = {'name': 'intel', 'version': '2017a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+download_suffix = 'download.php?submit=Download&version=v%(version_major_minor)s&type=source&os=all&downloadFile='
+source_urls = ['http://www.paraview.org/paraview-downloads/%s' % download_suffix]
+sources = ["ParaView-v%(version)s.tar.gz"]
+
+dependencies = [
+    ('X11', '20170314', '', True),
+    ('Mesa', '17.0.2'),
+    ('libGLU', '9.0.0', '', True),
+    ('Qt5', '5.8.0', '', ('GCC', '6.3.0-2.27')),
+    ('zlib', '1.2.11', '', True),
+    ('HDF5', '1.8.17'),
+    ('Python', '2.7.13', '', True),
+    ('OSPRay', '1.3.0')
+]
+
+builddependencies = [('CMake', '3.8.1', '', True)]
+
+separate_build_dir = True
+
+configopts = '-DPARAVIEW_INSTALL_DEVELOPMENT_FILES=ON -DVTK_OPENGL_HAS_OSMESA=ON -DPARAVIEW_USE_MPI=ON '
+configopts += '-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include -DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s ' % SHLIB_EXT
+configopts += '-DOSMESA_INCLUDE_DIR=$EBROOTMESA/include -DOSMESA_LIBRARY=$EBROOTMESA/lib/libOSMesa.%s ' % SHLIB_EXT
+configopts += '-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s ' % SHLIB_EXT
+configopts += '-DVTK_USE_SYSTEM_HDF5=ON -DPARAVIEW_ENABLE_PYTHON=ON -DBUILD_SHARED_LIBS=ON -DVTK_RENDERING_BACKEND=OpenGL2 '
+configopts += '-DPARAVIEW_USE_OSPRAY=ON -DOSPRAY_INSTALL_DIR=$EBROOTOSPRAY -DPARAVIEW_QT_VERSION=5 '
+# if you want to build server only Paraview, uncomment the following line:
+# configopts += '-DVTK_USE_X=OFF '
+
+# Without internet connection turn off testing (uncomment the following line)
+configopts += '-DBUILD_TESTING=OFF '
+# Or consult https://gitlab.kitware.com/vtk/vtk/blob/master/Documentation/dev/git/data.md
+# and download ExternalData to $EASYBUILD_SOURCEPATH and adjust -DExternalData_OBJECT_STORES accordingly
+# Without internet connection, comment the following two lines (configopts and prebuildopts)
+#configopts += '-DExternalData_OBJECT_STORES=%(builddir)s/ExternalData '
+# The ParaView server can be cranky, test downloads are quite often failing, especially in the case
+# of parallel downloads. Using ; insted of && gives a second chance to download the test files, if the
+# first serial attempt would fail.
+#prebuildopts = 'make VTKData ;'
+
+moduleclass = 'vis'

v/VASP/VASP-5.4.4-intel-2015b-mkl=sequential.eb

@@ -0,0 +1,56 @@
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '5.4.4'
+versionsuffix = '-mkl=sequential'
+
+homepage = 'http://www.vasp.at'
+description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles."""
+
+toolchain = {'name': 'intel', 'version': '2015b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
+sources = ['%(namelower)s.%(version)s.tar.gz']
+
+checksums = ['8ac646b108f974371eef398973373bf6']
+
+dependencies = [
+    ('zlib', '1.2.11', '', True),
+]
+
+prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
+
+# path to libfftw3xf_intel.a is hardcoded in makefile.include
+prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
+
+# remove mkl flag to prevent mixing dynamic libs with the static libs in LIBBLACS/SCALAPACK
+#prebuildopts += 'sed -i "s|-mkl=sequential|-mkl=cluster|" makefile.include && '
+
+# OFLAG      = -O2 -xAVX
+prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O3 -xAVX|" makefile.include && '
+
+# objects add MKLROOT
+prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$\(MKLROOT\)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+
+modluafooter = 'add_property("state","testing")'
+
+moduleclass = 'phys'

v/VASP/VASP-5.4.4-intel-2017a-mkl=sequential.eb

@@ -27,20 +27,23 @@ prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
 prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
 
 # remove mkl flag to prevent mixing dynamic libs with the static libs in LIBBLACS/SCALAPACK
-#prebuildopts += 'sed -i "s|-mkl=sequential|-mkl=cluster|" makefile.include && '
+prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
 
 # OFLAG      = -O2 -xAVX
-prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O3 -xAVX|" makefile.include && '
+prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O2 -ip -xHost|" makefile.include && '
 
 # objects add MKLROOT
-prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$\(MKLROOT\)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+
+prebuildopts += 'sed -i "s|FFLAGS     = -assume byterecl -w|FFLAGS     = -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|BLAS       =|BLAS       = -mkl=sequential|" makefile.include && '
 
 # VASP uses LIBS as a list of folders
 prebuildopts += 'unset LIBS && '
 
 #prebuildopts += 'exit 1'
 
-buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" -Wl,-Bstatic -Wl,--start-group -Wl,--end-group -Wl,-Bdynamic'
+buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
 
 parallel = 1