diff options
| author | Shiv Upadhyay | 2020-03-16 14:11:30 -0400 |
|---|---|---|
| committer | Shiv Upadhyay | 2020-03-16 14:11:30 -0400 |
| commit | 7111d831ce235dc4124fb69e344cd1aba4e38bc8 (patch) | |
| tree | 759b91cf2835ca4413145bb60b7ef38935cfcd32 | |
| download | aur-7111d831ce235dc4124fb69e344cd1aba4e38bc8.tar.gz | |
Initial Commit
| -rw-r--r-- | .SRCINFO | 21 | ||||
| -rw-r--r-- | PKGBUILD | 59 |
2 files changed, 80 insertions, 0 deletions
diff --git a/.SRCINFO b/.SRCINFO new file mode 100644 index 000000000000..ee48826b53e0 --- /dev/null +++ b/.SRCINFO @@ -0,0 +1,21 @@ +pkgbase = psi4-git-gccmkl + pkgdesc = Open-source quantum chemistry + pkgver = master + pkgrel = 1 + url = http://psicode.org + arch = x86_64 + license = GPL + makedepends = gcc + makedepends = cmake + depends = blas + depends = lapack + depends = boost + depends = intel-mkl + depends = pybind11 + provides = psi4 + conflicts = psi4-git + source = https://github.com/psi4/psi4/archive/master.zip + md5sums = SKIP + +pkgname = psi4-git-gccmkl + diff --git a/PKGBUILD b/PKGBUILD new file mode 100644 index 000000000000..48082bcd7bd1 --- /dev/null +++ b/PKGBUILD @@ -0,0 +1,59 @@ +# Maintainer: Shiv Upadhyay <shivnupadhyay@gmail.com> +pkgname=psi4-git-gccmkl +pkgver=master +pkgrel=1 +epoch= +pkgdesc="Open-source quantum chemistry" +arch=("x86_64") +url="http://psicode.org" +license=("GPL") +groups=() +depends=(blas lapack boost intel-mkl pybind11) +makedepends=(gcc cmake) +checkdepends=() +optdepends=() +provides=(psi4) +conflicts=(psi4-git) +replaces=() +backup=() +options=() +install= +changelog= +source=("https://github.com/psi4/psi4/archive/master.zip") +noextract=() +md5sums=("SKIP") +validpgpkeys=() + +build() { + cd "$srcdir" + export MATH_ROOT=/opt/intel/mkl + cmake psi4-master -Bbuild -DCMAKE_INSTALL_PREFIX="$pkgdir/usr/" \ + -DOpenMP_LIBRARY_DIRS="/opt/intel/mkl/lib" \ + -Dpybind11_DIR="/usr/share/cmake" \ + -DENABLE_ambit="OFF" \ + -DENABLE_CheMPS2="OFF" \ + -DENABLE_dkh="OFF" \ + -DENABLE_libefp="OFF" \ + -DENABLE_erd="OFF" \ + -DENABLE_simint="OFF" \ + -DENABLE_gdma="OFF" \ + -DENABLE_PCMSolver="OFF" \ + -DENABLE_snsmp2="OFF" \ + -DENABLE_v2rdm_casscf="OFF" \ + -DENABLE_gpu_dfcc="OFF" \ + -DMAX_AM_ERI=5 + cd build + make -j`getconf _NPROCESSORS_ONLN` +} + +check() { + cd "$srcdir/build" + ctest -L smoke -j`getconf _NPROCESSORS_ONLN` # Really quick <1min tests + ctest -L quick -j`getconf _NPROCESSORS_ONLN` # Quick ~10-20 min tests + #ctest # complete long tests +} + +package() { + cd "$srcdir/build" + make install +} |