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  1. pkgname=cp2k
  2. pkgver=6.1
  3. pkgrel=6
  4. _arch=Linux-x86-64-arch
  5. _version=psmp
  6. pkgdesc="A quantum chemistry and solid state physics software package"
  7. arch=('x86_64')
  8. url="www.cp2k.org"
  9. license=('GPL2')
  10. depends=('blas' 'lapack')
  11. makedepends=('gcc-fortran' 'python' 'git')
  12. optdepends=('libint>=1.1.4' 'fftw' 'scalapack'  'openmpi' 'libxc>=4.0.4' 'libxsmm' 'spglib' 'libgrid' 'cuda' 'elpa<=2017.05.003')
  13. conflicts=("$pkgname-bin" "$pkgname-git")
  14. source=("git+https://github.com/cp2k/cp2k.git#branch=support/v$pkgver"
  15.         $_arch.$_version)
  16. sha256sums=('SKIP'
  17.             'SKIP')
  18.  
  19. prepare() {
  20.   #module load cuda
  21.   cd $srcdir/$pkgname
  22.   sed -i 's/$(CP2KHOME)\/data/\/usr\/share\/cp2k\/data/g' makefiles/Makefile
  23.   mv ../$_arch.$_version arch
  24.   sed -i 's/P100/K20X/g' src/dbcsr/libsmm_acc/libcusmm/generate.py
  25.   sed -i 's/largeDB(/largeDB1(/g' src/dbcsr/libsmm_acc/libcusmm/parameters_K20X.txt
  26.   sed -i 's/triples += combinations(6,7,8)/#triples += combinations(6,7,8)/g' src/dbcsr/libsmm_acc/libcusmm/generate.py
  27.   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
  28. }
  29.  
  30. build() {
  31.   cd $srcdir/$pkgname/makefiles
  32.   make ARCH=$_arch VERSION=$_version
  33. }
  34.  
  35. check() {
  36.   cd $srcdir/$pkgname/tools/regtesting
  37.   ./do_regtest -cp2kdir ../.. -nosvn -version $_version -arch $_arch -nobuild
  38. }
  39.  
  40. package() {
  41.   install -dm755 $pkgdir/usr/{bin,share/$pkgname}
  42.   install -m755 $srcdir/$pkgname/exe/$_arch/cp2k.$_version $pkgdir/usr/bin/cp2k
  43.   install -m755 $srcdir/$pkgname/exe/$_arch/cp2k_shell.$_version $pkgdir/usr/bin/cp2k_shell
  44.   install -m755 $srcdir/$pkgname/exe/$_arch/graph.$_version $pkgdir/usr/bin/cp2k_graph
  45.   rsync -r $srcdir/$pkgname/data $pkgdir/usr/share/$pkgname
  46. }
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