diff options
| -rw-r--r-- | .SRCINFO | 9 | ||||
| -rw-r--r-- | PKGBUILD | 127 |
2 files changed, 76 insertions, 60 deletions
@@ -1,7 +1,7 @@ pkgbase = cp2k pkgdesc = A quantum chemistry and solid state physics software package pkgver = 6.1.0 - pkgrel = 4 + pkgrel = 5 url = https://www.cp2k.org arch = x86_64 license = GPL2 @@ -13,10 +13,13 @@ pkgbase = cp2k depends = fftw depends = cp2k-data depends = scalapack - depends = libxc>=4.0.4 - depends = libint>=1.1.4 + depends = libxc + depends = libint optdepends = cuda: GPU calculations support optdepends = plumed-mpi: enhanced sampling support + provides = cp2k + conflicts = cp2k-bin + conflicts = cp2k-git source = https://github.com/cp2k/cp2k/archive/v6.1.0.tar.gz source = basic.psmp source = cuda_plumed.psmp @@ -1,91 +1,104 @@ -# Maintainer: dviktor <linux776 at gmail dot com> -# Maintainer: Anton Kudelin <kudelin at protonmail dot com> +# Maintainer: Viktor Drobot (aka dviktor) <linux776 [at] gmail [dot] com> +# Maintainer: Anton Kudelin <kudelin [at] protonmail [dot] com> pkgname=cp2k pkgver=6.1.0 -pkgrel=4 -_arch="basic" +pkgrel=5 _version="psmp" -_buildmode=0 -_corenumber=$( grep -c ^processor /proc/cpuinfo ) pkgdesc="A quantum chemistry and solid state physics software package" arch=("x86_64") url="https://www.cp2k.org" license=("GPL2") -depends=('fftw' 'cp2k-data' 'scalapack' 'libxc>=4.0.4' 'libint>=1.1.4') +depends=('fftw' 'cp2k-data' 'scalapack' 'libxc' 'libint') makedepends=('gcc' 'gcc-fortran' 'python2' 'make' 'sed') optdepends=('cuda: GPU calculations support' 'plumed-mpi: enhanced sampling support') -source=("https://github.com/cp2k/cp2k/archive/v${pkgver}.tar.gz" - "basic.${_version}" - "cuda_plumed.${_version}" - "cuda.${_version}" - "plumed.${_version}") +provides=("$pkgname") +conflicts=("$pkgname-bin" "$pkgname-git") +source=("https://github.com/cp2k/cp2k/archive/v$pkgver.tar.gz" + "basic.$_version" + "cuda_plumed.$_version" + "cuda.$_version" + "plumed.$_version") sha256sums=('d7dd5f164e1e51d2dcb8c7d927b99f6ac1d0f8de4a665bd9daee1a14864c30ae' 'f11714771bf7abf162559e7a7d0c9bb8d3bca7286e3381d2d0a586d51af316bb' '1c7ec39e9c6f8499ae52352a77dee36b7acd71aa9d5db6cfc7ecb4c430e410b6' 'c44269f40c73f15061fd855412507b8d7c0b158ffb3ba6b9d498f67b68756e0c' 'e1310d0afecbaed27fb44ebd15000f1fd43ff1955241c2d21e7ed86a2c582541') -if [ -d "/opt/cuda" ] -then - msg2 "Adding CUDA support" - _buildmode=$((_buildmode | 1)) -fi - -if [ -d "/usr/lib/plumed" ] -then - msg2 "Adding PLUMED support" - _buildmode=$((_buildmode | 2)) -fi - -case $_buildmode in - 0) - _arch="basic" - ;; - - 1) - _arch="cuda" - ;; - - 2) - _arch="plumed" - ;; - - 3) - _arch="cuda_plumed" - ;; -esac - prepare() { - cd ${srcdir}/${pkgname}-${pkgver} + cd $srcdir/$pkgname-$pkgver + + # Set up the default build environment + export _buildmode=0 + export _arch="basic" + export _corenumber=$( grep -c ^processor /proc/cpuinfo ) + + # Enable additional features + if [ -d "/opt/cuda" ] + then + msg2 "Adding CUDA support" + _buildmode=$((_buildmode | 1)) + fi + + if [ -d "/usr/lib/plumed" ] + then + msg2 "Adding PLUMED support" + _buildmode=$((_buildmode | 2)) + fi + + case $_buildmode in + 0) + _arch="basic" + ;; + + 1) + _arch="cuda" + ;; + + 2) + _arch="plumed" + ;; + + 3) + _arch="cuda_plumed" + ;; + esac + + # Move arch-file into a proper directory + mv ../$_arch.$_version arch/ - mv ../${_arch}.${_version} arch/ # Changing the location of the data directory - sed -i 's#$(CP2KHOME)/data/#/usr/share/cp2k/data/#g' makefiles/Makefile + sed -i 's@$(CP2KHOME)/data@/usr/share/cp2k/data@g' makefiles/Makefile + + # Fix python + find . -name "*.py" -exec sed -i "s@env python@env python2@g" {} + + sed -i "s@env python@env python2@g" tools/build_utils/fypp + sed -i "s@env python@env python2@g" makefiles/Makefile + # A fix for Kepler GPUs - sed -i 's/P100/K20X/g' src/dbcsr/libsmm_acc/libcusmm/generate.py - sed -i 's/largeDB(/largeDB1(/g' src/dbcsr/libsmm_acc/libcusmm/parameters_K20X.txt - sed -i 's/triples += combinations(6,7,8)/#triples += combinations(6,7,8)/g' src/dbcsr/libsmm_acc/libcusmm/generate.py - sed -i 's/triples += combinations(13,14,25,26,32)/#triples += combinations(13,14,25,26,32)/g' src/dbcsr/libsmm_acc/libcusmm/generate.py + sed -i 's@P100@K20X@g' src/dbcsr/libsmm_acc/libcusmm/generate.py + sed -i 's@largeDB(@largeDB1(@g' src/dbcsr/libsmm_acc/libcusmm/parameters_K20X.txt + sed -i 's@triples += combinations(6,7,8)@#triples += combinations(6,7,8)@g' src/dbcsr/libsmm_acc/libcusmm/generate.py + sed -i 's@triples += combinations(13,14,25,26,32)@#triples += combinations(13,14,25,26,32)@g' src/dbcsr/libsmm_acc/libcusmm/generate.py } build() { - cd ${srcdir}/${pkgname}-${pkgver}/makefiles + cd $srcdir/$pkgname-$pkgver/makefiles - make ARCH=${_arch} VERSION=${_version} + make ARCH=$_arch VERSION=$_version } check() { - cd ${srcdir}/${pkgname}-${pkgver}/tools/regtesting - ./do_regtest -cp2kdir ../.. -nosvn -version ${_version} -arch ${_arch} -nobuild -maxtasks ${_corenumber} + cd $srcdir/$pkgname-$pkgver/tools/regtesting + ./do_regtest -cp2kdir ../.. -nosvn -version $_version -arch $_arch -nobuild -maxtasks $_corenumber msg2 "A few non-critical tests may fail" } package() { - cd ${srcdir}/${pkgname}-${pkgver}/exe/$_arch + cd $srcdir/$pkgname-$pkgver/exe/$_arch - install -Dm755 cp2k.${_version} ${pkgdir}/usr/bin/cp2k - install -Dm755 cp2k_shell.${_version} ${pkgdir}/usr/bin/cp2k-shell - install -Dm755 graph.${_version} ${pkgdir}/usr/bin/cp2k-graph + install -Dm755 cp2k.$_version $pkgdir/usr/bin/cp2k + install -Dm755 cp2k_shell.$_version $pkgdir/usr/bin/cp2k-shell + install -Dm755 graph.$_version $pkgdir/usr/bin/cp2k-graph } |