add gbtolib to aur

2 files changed, 84 insertions, 0 deletions

diff --git a/.SRCINFO b/.SRCINFO
new file mode 100644
index 000000000000..4cb88f744cd2
--- /dev/null
+++ b/.SRCINFO
@@ -0,0 +1,20 @@
+pkgbase = gbtolib
+	pkgdesc = A high-performance library for evaluation of molecular integrals
+	pkgver = 3.0.3
+	pkgrel = 1
+	url = https://zenodo.org/records/5798035
+	arch = any
+	license = GPL3
+	makedepends = cmake
+	makedepends = gcc
+	makedepends = gcc-fortran
+	makedepends = cmake
+	makedepends = doxygen
+	makedepends = openmpi
+	depends = lapack
+	depends = blas
+	provides = gbtolib
+	source = https://zenodo.org/record/5798035/files/GBTOLib-3.0.3.zip?download=1
+	sha256sums = 5110ddf6f3c9993c56ecca99df1fbb071e6402a31e0f599f2db8ad73a72de0b1
+
+pkgname = gbtolib
diff --git a/PKGBUILD b/PKGBUILD
new file mode 100644
index 000000000000..8d19d33b889e
--- /dev/null
+++ b/PKGBUILD
@@ -0,0 +1,64 @@
+# Maintainer: banana-bred <j.forer@posteo.net>
+
+pkgname="gbtolib"
+_name="GBTOLib"
+pkgver=3.0.3
+pkgrel=1
+epoch=
+pkgdesc="A high-performance library for evaluation of molecular integrals"
+arch=('any')
+url='https://zenodo.org/records/5798035'
+license=('GPL3')
+groups=()
+depends=('lapack' 'blas')
+makedepends=('cmake' 'gcc' 'gcc-fortran' 'cmake' 'doxygen' 'openmpi')
+checkdepends=()
+optdepends=()
+provides=('gbtolib')
+conflicts=()
+replaces=()
+backup=()
+options=()
+install=
+changelog=
+noextract=()
+source=('https://zenodo.org/record/5798035/files/GBTOLib-'"${pkgver}"'.zip?download=1')
+sha256sums=('5110ddf6f3c9993c56ecca99df1fbb071e6402a31e0f599f2db8ad73a72de0b1')
+
+build() {
+
+  local _cmakeOptions=(
+    -D CMAKE_C_COMPILER="$(command -v gcc)"
+    -D CMAKE_CXX_COMPILER="$(command -v gcc)"
+    -D CMAKE_Fortran_COMPILER="$(command -v mpifort)"
+    -D CMAKE_Fortran_FLAGS='-fdefault-integer-8'
+    -D WITH_MPI='ON'
+  )
+
+  mkdir -p "${srcdir}/${_name}-${pkgver}/build" ; cd "${srcdir}/${_name}-${pkgver}/build"
+
+  cmake "${_cmakeOptions[@]}" "${srcdir}/${_name}-${pkgver}"
+
+  make
+
+}
+
+check() {
+
+  cd "${srcdir}/${_name}-${pkgver}"/build
+
+  make test
+
+}
+
+package() {
+
+  install -Dm644 "${srcdir}/${_name}-${pkgver}"/build/lib/libGBTO.a "${pkgdir}"/usr/lib/libGBTO.a
+
+  # -- other Fortran-based programs may need the module files from GBTOLib to be built
+  install -d "${pkgdir}"/usr/mod/"${pkgname%-*}"
+  install -Dm644 "${srcdir}/${_name}-${pkgver}"/build/mod/*.mod "${pkgdir}"/usr/mod/"${pkgname%-*}"
+
+}
+
+# vim: ts=2 sw=2 et :