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..c8946d2 --- /dev/null +++ b/Compiler/libint-lmax6/files/variants.rhel6 @@ -0,0 +1 @@ +libint-lmax6/2.6.0 unstable 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. +" +