diff --git a/d/dotNET-Core-Runtime/dotNET-Core-Runtime-2.2.0.eb b/d/dotNET-Core-Runtime/dotNET-Core-Runtime-2.2.0.eb new file mode 100644 index 00000000..b0d1a430 --- /dev/null +++ b/d/dotNET-Core-Runtime/dotNET-Core-Runtime-2.2.0.eb @@ -0,0 +1,28 @@ +easyblock = 'Tarball' + +# note: only works on recent OSs, required sufficiently recent glibc (2.14 +# or newer) +name = 'dotNET-Core-Runtime' +version = '2.2.0' + +homepage = 'https://www.microsoft.com/net/' +description = """.NET is a free, cross-platform, open source developer platform for building many different types + of applications.""" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = ['https://download.visualstudio.microsoft.com/download/pr/1057e14e-16cc-410b-80a4-5c2420c8359c/004dc3ce8255475d4723de9a011ac513/'] +sources = ['dotnet-runtime-%(version)s-linux-x64.tar.gz'] + +dependencies = [ + ('libunwind', '1.2'), +] + +sanity_check_paths = { + 'files': ['dotnet'], + 'dirs': ['shared/Microsoft.NETCore.App/%(version)s'], +} + +modextrapaths = {'PATH': ['']} + +moduleclass = 'lang' diff --git a/d/dotNET-Core-SDK/dotNET-Core-SDK-2.2.101.eb b/d/dotNET-Core-SDK/dotNET-Core-SDK-2.2.101.eb new file mode 100644 index 00000000..84780d9a --- /dev/null +++ b/d/dotNET-Core-SDK/dotNET-Core-SDK-2.2.101.eb @@ -0,0 +1,26 @@ +easyblock = 'Tarball' + +# note: only works on recent OSs, required sufficiently recent glibc (2.14 +# or newer) +name = 'dotNET-Core-SDK' +version = '2.2.101' + +homepage = 'https://www.microsoft.com/net/' +description = """.NET is a free, cross-platform, open source developer platform for building many different types + of applications.""" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = ['https://download.visualstudio.microsoft.com/download/pr/80e1d007-d6f0-402f-b047-779464dd989b/9ae5e2df9aa166b720bdb92d19977044'] +sources = ['dotnet-sdk-%(version)s-linux-x64.tar.gz'] + +dependencies = [('libunwind', '1.2')] + +sanity_check_paths = { + 'files': ['dotnet'], + 'dirs': ['sdk'], +} + +modextrapaths = {'PATH': ['']} + +moduleclass = 'lang' diff --git a/e/ELPA/ELPA-2016.11.001.pre-intel-2017a.eb b/e/ELPA/ELPA-2016.11.001.pre-intel-2017a.eb new file mode 100644 index 00000000..f3b61288 --- /dev/null +++ b/e/ELPA/ELPA-2016.11.001.pre-intel-2017a.eb @@ -0,0 +1,70 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Authors:: Inge Gutheil , Alan O'Cais +# License:: MIT/GPL +# $Id$ +# +## + +easyblock = 'ConfigureMake' + +name = 'ELPA' +version = '2016.11.001.pre' + +homepage = 'http://elpa.mpcdf.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications .""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +patches = [ + '%(name)s-%(version)s_install-libelpatest.patch', +] + +checksums = [ + '69b67f0f6faaa2b3b5fd848127b632be32771636d2ad04583c5269d550956f92', # elpa-2016.11.001.pre.tar.gz + # ELPA-2016.11.001.pre_install-libelpatest.patch + 'aaee4cbe02a2f2e0b6fa76c1503d049e2958d949f4be13dfa8be9c60043a328b', +] + +builddependencies = [ + ('Autotools', '20180311', '', True), +] + +preconfigopts = 'autoreconf && ' + +common_configopts = 'FCFLAGS="-I$EBROOTIMKL/mkl/include/intel64/lp64 $FCFLAGS" ' +common_configopts += 'LIBS="$LIBSCALAPACK" ' + +configopts = [ + common_configopts + '--enable-openmp ', + common_configopts, # Default version last, so we can get the normal config.h/config-f90.h installed afterwards. +] + +# Autotools 20180311 makes configure create some files that causes problem +# Remove them. +prebuildopts = 'make clean && ' + +buildopts = ' V=1 ' + +postinstallcmds = [ + 'cp config.h config-f90.h %(installdir)s/share/doc/elpa/examples', + # The include files and Fortran module files are identical with and + # without openmp. + 'ln -s elpa-%(version)s/elpa %(installdir)s/include', + 'ln -s elpa-%(version)s/modules %(installdir)s/include', +] + +sanity_check_paths = { + 'files': ['lib/libelpa.a', 'lib/libelpa.%s' % SHLIB_EXT, 'lib/libelpa_openmp.a', + 'lib/libelpa_openmp.%s' % SHLIB_EXT, 'lib/libelpatest.a', 'lib/libelpatest.%s' % SHLIB_EXT, + 'lib/libelpatest_openmp.a', 'lib/libelpatest_openmp.%s' % SHLIB_EXT, 'share/doc/elpa/examples/config.h', + 'share/doc/elpa/examples/config-f90.h'], + 'dirs': ['bin', 'include/elpa-%(version)s/elpa', 'include/elpa-%(version)s/modules', 'lib/pkgconfig'], +} + +moduleclass = 'math' diff --git a/e/ELPA/ELPA-2017.11.001-intel-2017a.eb b/e/ELPA/ELPA-2017.11.001-intel-2017a.eb new file mode 100644 index 00000000..6cabf808 --- /dev/null +++ b/e/ELPA/ELPA-2017.11.001-intel-2017a.eb @@ -0,0 +1,46 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Authors:: Inge Gutheil , Alan O'Cais +# License:: MIT/GPL +# $Id$ +# +## + +easyblock = 'ConfigureMake' + +name = 'ELPA' +version = '2017.11.001' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications .""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +builddependencies = [ + ('Autotools', '20180311', '', True), +] + +preconfigopts = 'autoreconf && ' + +common_configopts = 'FCFLAGS="-I$EBROOTIMKL/mkl/include/intel64/lp64 $FCFLAGS" ' +common_configopts += 'LIBS="$LIBSCALAPACK" ' + +configopts = [ + common_configopts + '--enable-openmp ', + common_configopts, # Default version last, so we can get the normal config.h/config-f90.h installed afterwards. +] + +buildopts = ' V=1 ' + +sanity_check_paths = { + 'files': ['lib/libelpa.a', 'lib/libelpa.%s' % SHLIB_EXT, 'lib/libelpa_openmp.a', + 'lib/libelpa_openmp.%s' % SHLIB_EXT], + 'dirs': ['bin', 'include/elpa-%(version)s/elpa', 'include/elpa-%(version)s/modules', 'lib/pkgconfig'], +} + +moduleclass = 'math' diff --git a/h/HDF5/HDF5-1.10.2-intel-2017a.eb b/h/HDF5/HDF5-1.10.2-intel-2017a.eb new file mode 100644 index 00000000..4c496696 --- /dev/null +++ b/h/HDF5/HDF5-1.10.2-intel-2017a.eb @@ -0,0 +1,23 @@ +# IT4Innovations + +name = 'HDF5' +version = '1.10.2' + +homepage = 'https://portal.hdfgroup.org/display/support' +description = """HDF5 is a data model, library, and file format for storing and managing data. + It supports an unlimited variety of datatypes, and is designed for flexible + and efficient I/O and for high volume and complex data.""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['bfec1be8c366965a99812cf02ddc97e4b708c1754fccba5414d4adccdc073866'] + +dependencies = [ + ('zlib', '1.2.11', '', True), + ('Szip', '2.1', '', True), +] + +moduleclass = 'data' diff --git a/l/libxc/libxc-4.2.3-intel-2017a.eb b/l/libxc/libxc-4.2.3-intel-2017a.eb new file mode 100644 index 00000000..bd378af1 --- /dev/null +++ b/l/libxc/libxc-4.2.3-intel-2017a.eb @@ -0,0 +1,27 @@ +easyblock = 'ConfigureMake' + +name = 'libxc' +version = '4.2.3' + +homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc' +description = """Libxc is a library of exchange-correlation functionals for density-functional theory. + The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals.""" + +toolchain = {'name': 'intel', 'version': '2017a'} + +source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/'] +sources = [SOURCE_TAR_GZ] +checksums = ['02e49e9ba7d21d18df17e9e57eae861e6ce05e65e966e1e832475aa09e344256'] + +configopts = '--enable-static --enable-shared --enable-fortran' + +runtest = 'check' + +sanity_check_paths = { + 'files': ['lib/libxc%s.%s' % (x, y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]], + 'dirs': ['include'], +} + +parallel = 1 + +moduleclass = 'chem' diff --git a/p/phonopy/phonopy-1.14.2-Py-3.6.eb b/p/phonopy/phonopy-1.14.2-Py-3.6.eb new file mode 100644 index 00000000..53275577 --- /dev/null +++ b/p/phonopy/phonopy-1.14.2-Py-3.6.eb @@ -0,0 +1,25 @@ +# IT4Innovations 2018 + +easyblock = 'PythonPackage' + +name = 'phonopy' +version = '1.14.2' + +homepage = 'https://atztogo.github.io/phonopy' +description = """Phonopy is an open source package of phonon calculations based on the supercell approach.""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('matplotlib', '2.1.1'), + ('lxml', '4.1.1'), + ('PyYAML', '3.12'), + ('numpy', '1.13.3'), + ('h5py', '2.7.1'), + ('scipy', '1.0.0') +] + +moduleclass = 'python' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb b/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb index 6a2fa0db..3005b062 100644 --- a/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb +++ b/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb @@ -3,37 +3,54 @@ name = 'QuantumESPRESSO' version = '6.3' -homepage = 'http://www.pwscf.org/' +homepage = 'https://www.quantum-espresso.org' description = """Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials - (both norm-conserving and ultrasoft).""" + (both norm-conserving and ultrasoft). +""" toolchain = {'name': 'intel', 'version': '2017a'} toolchainopts = {'usempi': True, 'openmp': True} +# major part of this list was determined from espresso/install/plugins_list +# - There is currently no plumed version that works for QME 6.3 +# - Yambo is better to install outside of QM-E, there are problems +# building it with openmp turned on and the intel toolchain and there is +# no added benefit to build it inside QM-E +# - Want is never installed in bin/ (since it first shows up in 4.2) so +# don't bother building it here. +source_urls = [ + 'https://github.com/QEF/q-e/releases/download/qe-%(version)s/', + 'https://github.com/dceresoli/qe-gipaw/archive/', + 'http://www.wannier.org/code/', # wannier90-2.1.0.tar.gz +] sources = [ 'qe-%(version)s.tar.gz', - {'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz', 'source_urls': ['https://github.com/dceresoli/qe-gipaw/archive/']}, - {'filename': 'wannier90-2.1.0.tar.gz', 'source_urls': ['http://www.wannier.org/code/']}, + {'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz'}, + 'wannier90-2.1.0.tar.gz', ] - -# The old qe-forge archive doesn't exist any longer. -# This easyconfig is for those who have the old qe-forge tar file downloaded. -# The qe tar file from github for 6.2 has a different top level directory name -# than the old qe-forge tarfile did and the easyblock expects the old name. -# Old download was -# wget http://qe-forge.org/gf/download/frsrelease/244/1114/qe-6.2.tar.gz - -source_urls = [ - 'https://github.com/QEF/q-e/archive/', # qe -] - patches = [ - '%(name)s-%(version)s_drop_LIBS_before_configure_of_fox.patch', + '%(name)s-%(version)s_drop_LIBS_before_configure_of_fox.patch' +] +checksums = [ + '5d15f7cbb30ccb2e2e6722bc1cdf10a3aae909ae786654b0990068ed1846ad65', # qe-6.3.tar.gz + '090edfcc186047a12c596ec13fdb29c187ab33d91a44c08371f23e779bb15f1e', # qe-gipaw-6.3.tar.gz + 'ee90108d4bc4aa6a1cf16d72abebcb3087cf6c1007d22dda269eb7e7076bddca', # wannier90-2.1.0.tar.gz + # QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch + '714fef8be920a5a7c6afe81a7364978c00d76d6d39f79b8b18862c1598ea6af3', ] -buildopts = 'all w90 gipaw xspectra pwall ph epw' +dependencies = [ + ('HDF5', '1.10.2'), + ('ELPA', '2016.11.001.pre'), + ('libxc', '4.2.3'), +] + +# The third party packages should be installed separately and added as +# dependencies. The exception is w90, which is force built, and gipaw +# which depends on qe source +buildopts = 'all gwl xspectra couple epw gipaw w90' # parallel build tends to fail parallel = 1 diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb.old b/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb.old new file mode 100644 index 00000000..6a2fa0db --- /dev/null +++ b/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb.old @@ -0,0 +1,41 @@ +# IT4Innovations + +name = 'QuantumESPRESSO' +version = '6.3' + +homepage = 'http://www.pwscf.org/' +description = """Quantum ESPRESSO is an integrated suite of computer codes + for electronic-structure calculations and materials modeling at the nanoscale. + It is based on density-functional theory, plane waves, and pseudopotentials + (both norm-conserving and ultrasoft).""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'usempi': True, 'openmp': True} + +sources = [ + 'qe-%(version)s.tar.gz', + {'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz', 'source_urls': ['https://github.com/dceresoli/qe-gipaw/archive/']}, + {'filename': 'wannier90-2.1.0.tar.gz', 'source_urls': ['http://www.wannier.org/code/']}, +] + +# The old qe-forge archive doesn't exist any longer. +# This easyconfig is for those who have the old qe-forge tar file downloaded. +# The qe tar file from github for 6.2 has a different top level directory name +# than the old qe-forge tarfile did and the easyblock expects the old name. +# Old download was +# wget http://qe-forge.org/gf/download/frsrelease/244/1114/qe-6.2.tar.gz + +source_urls = [ + 'https://github.com/QEF/q-e/archive/', # qe +] + +patches = [ + '%(name)s-%(version)s_drop_LIBS_before_configure_of_fox.patch', +] + +buildopts = 'all w90 gipaw xspectra pwall ph epw' + +# parallel build tends to fail +parallel = 1 + +moduleclass = 'chem' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch b/q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch index ac0f3c0d..6c0d9e19 100644 --- a/q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch +++ b/q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch @@ -1,5 +1,10 @@ ---- q-e-qe-6.3/install/extlibs_makefile.orig 2018-12-12 10:34:41.129044224 +0100 -+++ q-e-qe-6.3/install/extlibs_makefile 2018-12-12 10:35:34.600005304 +0100 +# Must drop LIBS before running configure of FoX. +# Otherwise configure will fail early. +# +# Åke Sandgren, 20180712 +diff -ru qe-6.3.orig/install/extlibs_makefile qe-6.3/install/extlibs_makefile +--- qe-6.3.orig/install/extlibs_makefile 2018-07-06 17:36:48.000000000 +0200 ++++ qe-6.3/install/extlibs_makefile 2018-07-13 08:38:25.698151677 +0200 @@ -89,7 +89,7 @@ mkdir ../FoX; \ (gzip -dc ../archive/fox.tgz | (cd ../FoX; tar -xvf -)); \ diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch.old b/q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch.old new file mode 100644 index 00000000..ac0f3c0d --- /dev/null +++ b/q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch.old @@ -0,0 +1,11 @@ +--- q-e-qe-6.3/install/extlibs_makefile.orig 2018-12-12 10:34:41.129044224 +0100 ++++ q-e-qe-6.3/install/extlibs_makefile 2018-12-12 10:35:34.600005304 +0100 +@@ -89,7 +89,7 @@ + mkdir ../FoX; \ + (gzip -dc ../archive/fox.tgz | (cd ../FoX; tar -xvf -)); \ + cd ../FoX/fox/; export FC=$(F90); export FCFLAGS="$(FOX_FLAGS)"; \ +- ./configure --prefix=$(TOPDIR)/FoX ;\ ++ unset LIBS; ./configure --prefix=$(TOPDIR)/FoX ;\ + $(MAKE) install; cd ../; rm -fr fox;fi + # ELPA + libelpa : libelpa_$(ELPA_LIBS_SWITCH) diff --git a/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-LONGCHAR.eb b/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-LONGCHAR.eb new file mode 100644 index 00000000..88e58ea2 --- /dev/null +++ b/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-LONGCHAR.eb @@ -0,0 +1,62 @@ +# IT4Innovations 2018 + +easyblock = 'MakeCp' + +name = 'VASP' +version = '5.4.4' +versionsuffix = '-mkl=cluster-LONGCHAR' + +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. + +To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs. + +Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment.""" + +toolchain = {'name': 'intel', 'version': '2017c'} +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': [] +} + +moduleclass = 'phys'