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

# Conflicts:
#   MPI/elpa/files/variants.rhel6

Compiler/libint-lmax6/build

@@ -0,0 +1,27 @@
+#!/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"
+}
+

Compiler/libint-lmax6/files/variants.rhel6

@@ -0,0 +1 @@
+libint-lmax6/2.6.0	stable		intel/19.4 b:Python/3.7.4

Compiler/libint-lmax6/modulefile

@@ -0,0 +1,11 @@
+#%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.
+"
+

Compiler/libxc/build

@@ -0,0 +1,32 @@
+#!/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}"
+}
+

Compiler/libxc/files/variants.rhel6

@@ -0,0 +1 @@
+libxc/4.3.4	stable		intel/19.4 b:autoconf/2.69 b:automake/1.16.1 b:libtool/2.4.6-1

Compiler/libxc/modulefile

@@ -0,0 +1,13 @@
+#%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.
+"
+

Compiler/libxsmm/build

@@ -0,0 +1,19 @@
+#!/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}"
+}
+

Compiler/libxsmm/files/variants.rhel6

@@ -0,0 +1 @@
+libxsmm/1.13	stable		intel/19.4

Compiler/libxsmm/modulefile

@@ -0,0 +1,17 @@
+#%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.
+"
+

Programming/cuda/files/variants

@@ -1,2 +0,0 @@
-cuda/8.0.44	stable
-cuda/9.2.148	unstable

Programming/cuda/files/variants.rhel6

@@ -0,0 +1,5 @@
+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