Commit e52156f6 authored by gsell's avatar gsell
Browse files

Merge branch '45-libint-new-build-block' into 'master'

Resolve "libint: new build-block"

Closes #45

See merge request Pmodules/buildblocks!54
parents 979e96d2 31b61d9e
#!/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.
"
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