PKGBUILD for the DFTB+ library for use with dftbplus-sys (https://github.com/ExpHP/dftbplus-sys)

PKGBUILD

# Maintainer: Colin Daniels <[email protected]>

pkgname=libdftb+-git
pkgver=18.2.r602.4d795c89
_pkgname=dftbplus

pkgver() {
  cd "$srcdir/$_pkgname"
  printf "%s" "$(git describe --long | sed 's/\([^-]*-\)g/r\1/;s/-/./g')"
}

pkgrel=1
pkgdesc="C library for DFTB+, a fast and efficient versatile quantum mechanical simulation software package."
arch=('x86_64')
url="http://www.dftbplus.org/"
license=('LGPL3')
depends=('blas' 'lapack' 'gcc-libs')
makedepends=('gcc-fortran' 'time' 'git' 'python')
source=(dftbplus::git://github.com/dftbplus/dftbplus.git)
md5sums=('SKIP')

# specific flags needed when linking...
LIB_LAPACK='-llapack -lblas'
OTHERLIBS_C='-lgfortran -lm -lgomp'

prepare() {
  cd "$srcdir/$_pkgname"
  # dependencies
  ./utils/get_opt_externals
  # default build flags work for us
  cp sys/make.x86_64-linux-gnu make.arch
  # ...but make sure they're set to what we expect
  sed -i \
    -e 's/^LIB_LAPACK\s*=.*$/LIB_LAPACK = '"$LIB_LAPACK"'\n#/' \
    -e 's/^OTHERLIBS_C\s*=.*$/OTHERLIBS_C = '"$OTHERLIBS_C"'\n#/' \
        make.arch
}

build() {
  cd "$srcdir/$_pkgname"
  make api
}

check() {
  cd "$srcdir/$_pkgname"
  # dftb+ uses test not check (although check does...something)
  make -k test_api
}

package() {
  cd "$srcdir/$_pkgname"

  # dftb+ doesn't honor PREFIX and the like, and by default uses INSTALLDIR, so we
  # do both...just in case
  make PREFIX="$pkgdir/usr" INSTALLDIR="$pkgdir/usr" install_api
  
  # a bunch of fortran mod files we don't want
  rm -f "$pkgdir/usr/include/"*.mod
  
  # license
  install -Dm644 LICENSE "$pkgdir"/usr/share/licenses/$_pkgname/LICENSE
  
  # header file, which isn't copied by make install
  install -Dm644 api/mm/dftbplus.h "$pkgdir"/usr/include/dftbplus.h
  
  # same deal here
  install -D _build/external/xmlf90/libxmlf90.a "$pkgdir"/usr/lib/libxmlf90.a
  
  # make a pkgconfig...pretty hacky atm though
  sed 's/%/$/' <<EOF > libdftb+.pc
prefix=/usr
exec_prefix=%{prefix}
libdir=%{exec_prefix}/lib
includedir=%{prefix}/include
api_version=$(cat api/mm/API_VERSION)

Name: DFTB+
Description: $pkgdesc
Version: $pkgver
Requires.private:
Libs: -L%{libdir} -ldftb+ -lxmlf90
Libs.private: $LIB_LAPACK $OTHERLIBS_C
Cflags: -I%{includedir}
EOF
  
  install -Dm644 libdftb+.pc "$pkgdir/usr/lib/pkgconfig/libdftb+.pc"
}