diff --git a/Compiler/libint-lmax6/build b/Compiler/libint-lmax6/build new file mode 100755 index 0000000..fb632ea --- /dev/null +++ b/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" +} + diff --git a/Compiler/libint-lmax6/files/variants.rhel6 b/Compiler/libint-lmax6/files/variants.rhel6 new file mode 100644 index 0000000..d7560da --- /dev/null +++ b/Compiler/libint-lmax6/files/variants.rhel6 @@ -0,0 +1 @@ +libint-lmax6/2.6.0 stable intel/19.4 b:Python/3.7.4 diff --git a/Compiler/libint-lmax6/modulefile b/Compiler/libint-lmax6/modulefile new file mode 100644 index 0000000..7250d87 --- /dev/null +++ b/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 " +module-help " +A library for the evaluation of molecular integrals of many-body +operators over Gaussian functions. +" + diff --git a/Compiler/libxc/build b/Compiler/libxc/build new file mode 100644 index 0000000..e2db2bb --- /dev/null +++ b/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=${fcflags}" +} + diff --git a/Compiler/libxc/files/variants.rhel6 b/Compiler/libxc/files/variants.rhel6 new file mode 100644 index 0000000..945899d --- /dev/null +++ b/Compiler/libxc/files/variants.rhel6 @@ -0,0 +1 @@ +libxc/4.3.4 stable intel/19.4 b:autoconf/2.69 b:automake/1.16.1 b:libtool/2.4.6-1 diff --git a/Compiler/libxc/modulefile b/Compiler/libxc/modulefile new file mode 100644 index 0000000..361154a --- /dev/null +++ b/Compiler/libxc/modulefile @@ -0,0 +1,13 @@ +#%Module1.0 + +module-whatis "library of exchange-correlation functionals for density-functional theory" +module-url "https://gitlab.com/libxc/libxc" +module-license "Mozilla Public License Version 2.0" +module-maintainer "Achim Gsell " +module-help " +Libxc is a library of exchange-correlation functionals for +density-functional theory. The aim is to provide a portable, well +tested and reliable set of exchange and correlation functionals that +can be used by a variety of programs. +" + diff --git a/Compiler/libxsmm/build b/Compiler/libxsmm/build new file mode 100755 index 0000000..a4562b2 --- /dev/null +++ b/Compiler/libxsmm/build @@ -0,0 +1,19 @@ +#!/usr/bin/env modbuild + +pbuild::set_download_url "https://github.com/hfp/libxsmm/archive/1.13/libxsmm-1.13.tar.gz" +pbuild::add_to_group 'Compiler' + +pbuild::install_docfiles 'CONTRIBUTING.md' +pbuild::install_docfiles 'LICENSE.md' +pbuild::install_docfiles 'README.md' + +pbuild::compile_in_sourcetree + +pbuild::configure() { + : +} + +pbuild::compile() { + make PREFIX="${PREFIX}" +} + diff --git a/Compiler/libxsmm/files/variants.rhel6 b/Compiler/libxsmm/files/variants.rhel6 new file mode 100644 index 0000000..5fe9df5 --- /dev/null +++ b/Compiler/libxsmm/files/variants.rhel6 @@ -0,0 +1 @@ +libxsmm/1.13 stable intel/19.4 diff --git a/Compiler/libxsmm/modulefile b/Compiler/libxsmm/modulefile new file mode 100644 index 0000000..511a7bf --- /dev/null +++ b/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 " +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. +" + diff --git a/Programming/cuda/files/variants b/Programming/cuda/files/variants deleted file mode 100644 index df1c7b5..0000000 --- a/Programming/cuda/files/variants +++ /dev/null @@ -1,2 +0,0 @@ -cuda/8.0.44 stable -cuda/9.2.148 unstable diff --git a/Programming/cuda/files/variants.rhel6 b/Programming/cuda/files/variants.rhel6 new file mode 100644 index 0000000..ca3e551 --- /dev/null +++ b/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