diff --git a/o/OCaml/OCaml-4.09.0-GCC-6.3.0-2.27.eb b/o/OCaml/OCaml-4.09.0-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..9f44b913 --- /dev/null +++ b/o/OCaml/OCaml-4.09.0-GCC-6.3.0-2.27.eb @@ -0,0 +1,46 @@ +# IT4Innovations 2019 + +name = 'OCaml' +version = '4.09.0' + +homepage = 'http://ocaml.org/' +description = """OCaml is a general purpose industrial-strength programming language + with an emphasis on expressiveness and safety. Developed for more than 20 years at Inria + it benefits from one of the most advanced type systems and supports functional, + imperative and object-oriented styles of programming.""" + +toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} + +local_opam_ver = '2.0.3' +source_urls = [ + 'http://caml.inria.fr/pub/distrib/ocaml-%s' % '.'.join(version.split('.')[:2]), + 'https://github.com/ocaml/opam/releases/download/%s' % local_opam_ver, +] +sources = [ + SOURCELOWER_TAR_GZ, + 'opam-full-%s.tar.gz' % local_opam_ver, +] + +builddependencies = [ + ('Autotools', '20180311', '', True) +] + +dependencies = [ + ('ncurses', '6.1', '', True), + ('libreadline', '7.0', '', True), + ('GSL', '2.5', '', True), +] + +# parallel build tends to break +parallel = 1 + +# handled by OPAM, order matters! +# see https://opam.ocaml.org/packages +exts_list = [ + ('ocamlfind', '1.8.0',), + ('batteries', '2.9.0',), + ('ocaml-twt', '0.94.0',), + ('gsl', '1.24.0',), +] + +moduleclass = 'lang' diff --git a/o/OCaml/OCaml-4.09.0.eb b/o/OCaml/OCaml-4.09.0.eb new file mode 100644 index 00000000..491b8ff4 --- /dev/null +++ b/o/OCaml/OCaml-4.09.0.eb @@ -0,0 +1,46 @@ +# IT4Innovations 2019 + +name = 'OCaml' +version = '4.09.0' + +homepage = 'http://ocaml.org/' +description = """OCaml is a general purpose industrial-strength programming language + with an emphasis on expressiveness and safety. Developed for more than 20 years at Inria + it benefits from one of the most advanced type systems and supports functional, + imperative and object-oriented styles of programming.""" + +toolchain = SYSTEM + +local_opam_ver = '2.0.3' +source_urls = [ + 'http://caml.inria.fr/pub/distrib/ocaml-%s' % '.'.join(version.split('.')[:2]), + 'https://github.com/ocaml/opam/releases/download/%s' % local_opam_ver, +] +sources = [ + SOURCELOWER_TAR_GZ, + 'opam-full-%s.tar.gz' % local_opam_ver, +] + +builddependencies = [ + ('Autotools', '20180311', '', True) +] + +dependencies = [ + ('ncurses', '6.1', '', True), + ('libreadline', '7.0', '', True), + ('GSL', '2.5', '', True), +] + +# parallel build tends to break +parallel = 1 + +# handled by OPAM, order matters! +# see https://opam.ocaml.org/packages +exts_list = [ + ('ocamlfind', '1.8.0',), + ('batteries', '2.9.0',), + ('ocaml-twt', '0.94.0',), + ('gsl', '1.24.0',), +] + +moduleclass = 'lang' diff --git a/s/Singularity/Singularity-3.5.2.eb b/s/Singularity/Singularity-3.5.2.eb index 9cfd86db..ce60a4e5 100644 --- a/s/Singularity/Singularity-3.5.2.eb +++ b/s/Singularity/Singularity-3.5.2.eb @@ -6,7 +6,6 @@ easyblock = 'ConfigureMake' name = 'Singularity' version = '3.5.2' -versionsuffix = 'test' homepage = 'https://github.com/sylabs/singularity' description = "Singularity is an open source container platform designed to be simple, fast, and secure. Singularity is optimized for EPC and HPC workloads, allowing untrusted users to run untrusted containers in a trusted way." @@ -37,15 +36,6 @@ postinstallcmds = [ 'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf', ] -# next steps after installation -# INSTALLATION_PATH=/apps/all -# chown root:root $INSTALLATION_PATH/Singularity/*/etc/singularity/singularity.conf -# chown root:root $INSTALLATION_PATH/Singularity/*/etc/singularity/capability.json -# chown root:root $INSTALLATION_PATH/Singularity/*/etc/singularity/ecl.toml -# chown root:root $INSTALLATION_PATH/Singularity/*/libexec/singularity/bin/*-suid -# chmod 4755 $INSTALLATION_PATH/Singularity/*/libexec/singularity/bin/*-suid -# chmod +s $INSTALLATION_PATH/Singularity/*/libexec/singularity/bin/*-suid - sanity_check_paths = { 'files': ['bin/singularity'], 'dirs': ['bin', 'etc', 'libexec', 'var'], diff --git a/u/Unison/Unison-2.51.2-GCC-6.3.0-2.27.eb b/u/Unison/Unison-2.51.2-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..c4869b88 --- /dev/null +++ b/u/Unison/Unison-2.51.2-GCC-6.3.0-2.27.eb @@ -0,0 +1,35 @@ +# IT4Innovations 2019 + +easyblock = 'MakeCp' + +name = "Unison" +version = "2.51.2" + +homepage = 'http://www.cis.upenn.edu/~bcpierce/unison' +description = """Unison is a file-synchronization tool for Unix and Windows. + It allows two replicas of a collection of files and directories + to be stored on different hosts (or different disks on the same host), + modified separately, and then brought up to date + by propagating the changes in each replica to the other.""" + +toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} + +source_urls = ['https://github.com/bcpierce00/unison/archive/'] +sources = ['v%(version)s.tar.gz'] + +#buildopts = 'UISTYLE=text ' + +dependencies = [ + ('OCaml', '4.09.0'), +] + +files_to_copy = [(['unison'], 'bin')] + +parallel = 1 + +sanity_check_paths = { + 'files': ['bin/unison'], + 'dirs': [] +} + +moduleclass = 'tools' diff --git a/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-Wannier.eb b/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-Wannier.eb new file mode 100644 index 00000000..641458f7 --- /dev/null +++ b/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-Wannier.eb @@ -0,0 +1,69 @@ +# IT4Innovations 2020 + +easyblock = 'MakeCp' + +name = 'VASP' +version = '5.4.4' +versionsuffix = '-mkl=cluster-Wannier' + +homepage = 'http://www.vasp.at' +description = """The Vienna Ab initio Simulation Package (VASP) is a local_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), + ('Wannier90', '3.0.0'), +] + +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 && ' + +# Wannier90 support +prebuildopts += 'sed -i "s|LLIBS = |LLIBS = /apps/all/Wannier90/3.0.0-intel-2017c/lib/libwannier.a |" makefile.include && ' +prebuildopts += 'sed -i "s|-DscaLAPACK|-DscaLAPACK -DVASP2WANNIER90|" 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","license")' + +moduleclass = 'phys' diff --git a/w/Wannier90/Wannier90-3.0.0-intel-2017c.eb b/w/Wannier90/Wannier90-3.0.0-intel-2017c.eb new file mode 100644 index 00000000..a5309e81 --- /dev/null +++ b/w/Wannier90/Wannier90-3.0.0-intel-2017c.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2020 + +easyblock = 'MakeCp' + +name = 'Wannier90' +version = '3.0.0' + +homepage = 'http://www.wannier.org' +description = """A tool for obtaining maximally-localised Wannier functions""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'usempi': True} + +github_account = 'wannier-developers' +source_urls = [GITHUB_LOWER_SOURCE] +sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}] + +patches = ['Wannier90_3x_ignore_makeinc.patch'] + +checksums = [ + 'f196e441dcd7b67159a1d09d2d7de2893b011a9f03aab6b30c4703ecbf20fe5b', # v3.0.0.tar.gz + '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch +] + +buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" ' +buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" ' +buildopts += 'COMMS=mpi' + +files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')] + +sanity_check_paths = { + 'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'], + 'dirs': [] +} + +moduleclass = 'chem'