Commit 1edc26cb authored by gsell's avatar gsell
Browse files

Merge branch 'master' into '46-elpa-new-build-block'

# Conflicts:
#   MPI/elpa/files/variants.rhel6
parents daca3d9c e52156f6
#!/usr/bin/env modbuild
pbuild::set_download_url "https://github.com/cp2k/libint-cp2k/releases/download/v${V_PKG}/libint-v${V_PKG}-cp2k-lmax-6.tgz"
pbuild::add_to_group 'Compiler'
#pbuild::install_docfiles 'CONTRIBUTING.md'
#pbuild::install_docfiles 'LICENSE.md'
#pbuild::install_docfiles 'README.md'
pbuild::compile_in_sourcetree
pbuild::post_prep() {
sed -i 's/(CXX)/(FC)/g' fortran/Makefile.in
}
pbuild::pre_configure() {
local -a cxxflags=()
cxxflags+=('-O2' '-fPIC' '-g1')
cxxflags+=('-fp-model precise' '-funroll-loops')
cxxflags+=('-traceback' '-xHost')
pbuild::add_configure_args "--with-cxx=${CXX}"
pbuild::add_configure_args "--with-cxx-optflags=${cxxflags[*]}"
pbuild::add_configure_args "--with-fc=ifort"
pbuild::add_configure_args "--enable-fortran"
}
libint-lmax6/2.6.0 stable intel/19.4 b:Python/3.7.4
#%Module1.0
module-whatis "evaluation of molecular integrals of many-body operators over Gaussian functions"
module-url "https://github.com/evaleev/libint"
module-license "GNU LGPL, version 3; GNU GPL, version 3"
module-maintainer "Achim Gsell <achim.gsell@psi.ch>"
module-help "
A library for the evaluation of molecular integrals of many-body
operators over Gaussian functions.
"
#!/usr/bin/env modbuild
pbuild::set_download_url "https://gitlab.com/$P/$P/-/archive/${V_PKG}/$P-${V_PKG}.tar.gz"
pbuild::add_to_group 'Compiler'
pbuild::use_autotools
pbuild::install_docfiles 'AUTHORS'
pbuild::install_docfiles 'COPYING'
pbuild::install_docfiles 'KNOWN_ISSUES'
pbuild::install_docfiles 'NEWS'
pbuild::install_docfiles 'PACKAGING'
pbuild::install_docfiles 'README'
pbuild::install_docfiles 'TODO'
pbuild::post_prep() {
libtoolize
aclocal
autoheader
automake --add-missing
autoconf
}
pbuild::pre_configure() {
local -r cflags="-O2 -fPIC -fp-model precise -funroll-loops -g -traceback -xHost"
local -r fcflags="-O2 -fPIC -fp-model precise -fpp -free -funroll-loops -g -traceback -xHost"
pbuild::add_configure_args "CC=${CC}"
pbuild::add_configure_args "CXX=${CXX}"
pbuild::add_configure_args "FC=${FC}"
pbuild::add_configure_args "CFLAGS=${cflags}"
pbuild::add_configure_args "CXXFLAGS=${cflags}"
pbuild::add_configure_args "FCFLAGS=${fcflags}"
}
libxc/4.3.4 stable intel/19.4 b:autoconf/2.69 b:automake/1.16.1 b:libtool/2.4.6-1
#%Module1.0
module-whatis "library of exchange-correlation functionals for density-functional theory"
module-url "https://gitlab.com/libxc/libxc"
module-license "Mozilla Public License Version 2.0"
module-maintainer "Achim Gsell <achim.gsell@psi.ch>"
module-help "
Libxc is a library of exchange-correlation functionals for
density-functional theory. The aim is to provide a portable, well
tested and reliable set of exchange and correlation functionals that
can be used by a variety of programs.
"
#!/usr/bin/env modbuild
pbuild::set_download_url "https://github.com/hfp/libxsmm/archive/1.13/libxsmm-1.13.tar.gz"
pbuild::add_to_group 'Compiler'
pbuild::install_docfiles 'CONTRIBUTING.md'
pbuild::install_docfiles 'LICENSE.md'
pbuild::install_docfiles 'README.md'
pbuild::compile_in_sourcetree
pbuild::configure() {
:
}
pbuild::compile() {
make PREFIX="${PREFIX}"
}
libxsmm/1.13 stable intel/19.4
#%Module1.0
module-whatis "specialized dense and sparse matrix operations and deep learning primitives"
module-url "https://github.com/hfp/libxsmm"
module-license "BSD 3-Clause License"
module-maintainer "Achim Gsell <achim.gsell@psi.ch>"
module-help "
LIBXSMM is a library for specialized dense and sparse matrix operations
as well as for deep learning primitives such as small convolutions
targeting Intel Architecture. Small marix multiplication kernels (SMMs)
are generated for Intel SSE, Intel AVX, Intel AVX2, and Intel AVX-512
as found in the Intel Xeon Phi processor family (KNL, KNM) and Intel
Xeon processors (SKX). Highly optimized code for small convolutions
is targeting Intel AVX2 and Intel AVX-512, whereas other targets can
automatically leverage specialized SMMs to perform convolutions.
"
cuda/8.0.44 stable
cuda/9.2.148 unstable
cuda/8.0.44 stable
cuda/9.0.176 stable
cuda/9.1.85 stable
cuda/9.2.148 stable
cuda/10.0.130 stable
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