diff --git a/p/ParaView/ParaView-5.4.0-intel-2017a-OSPRay.eb b/p/ParaView/ParaView-5.4.0-intel-2017a-OSPRay.eb new file mode 100644 index 00000000..c2e9e376 --- /dev/null +++ b/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' diff --git a/v/VASP/.VASP-5.4.4-intel-2017a-mkl=sequential.eb.swp b/v/VASP/.VASP-5.4.4-intel-2017a-mkl=sequential.eb.swp deleted file mode 100644 index 9d3016e3..00000000 Binary files a/v/VASP/.VASP-5.4.4-intel-2017a-mkl=sequential.eb.swp and /dev/null differ diff --git a/v/VASP/VASP-5.4.4-intel-2015b-mkl=sequential.eb b/v/VASP/VASP-5.4.4-intel-2015b-mkl=sequential.eb new file mode 100644 index 00000000..435b1b06 --- /dev/null +++ b/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' diff --git a/v/VASP/VASP-5.4.4-intel-2017a-mkl=sequential.eb b/v/VASP/VASP-5.4.4-intel-2017a-mkl=sequential.eb index 5ec557a9..0bff592f 100644 --- a/v/VASP/VASP-5.4.4-intel-2017a-mkl=sequential.eb +++ b/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