diff options
| -rw-r--r-- | .SRCINFO | 13 | ||||
| -rw-r--r-- | PKGBUILD | 14 | ||||
| -rw-r--r-- | basic.psmp | 8 | ||||
| -rw-r--r-- | cuda.psmp | 4 | ||||
| -rw-r--r-- | cuda_plumed.psmp | 4 | ||||
| -rw-r--r-- | plumed.psmp | 6 |
6 files changed, 33 insertions, 16 deletions
@@ -1,11 +1,10 @@ pkgbase = cp2k pkgdesc = A quantum chemistry and solid state physics software package pkgver = 6.1.0 - pkgrel = 5 + pkgrel = 6 url = https://www.cp2k.org arch = x86_64 license = GPL2 - makedepends = gcc makedepends = gcc-fortran makedepends = python2 makedepends = make @@ -15,6 +14,8 @@ pkgbase = cp2k depends = scalapack depends = libxc depends = libint + depends = libxsmm + depends = spglib optdepends = cuda: GPU calculations support optdepends = plumed-mpi: enhanced sampling support provides = cp2k @@ -26,10 +27,10 @@ pkgbase = cp2k source = cuda.psmp source = plumed.psmp sha256sums = d7dd5f164e1e51d2dcb8c7d927b99f6ac1d0f8de4a665bd9daee1a14864c30ae - sha256sums = f11714771bf7abf162559e7a7d0c9bb8d3bca7286e3381d2d0a586d51af316bb - sha256sums = 1c7ec39e9c6f8499ae52352a77dee36b7acd71aa9d5db6cfc7ecb4c430e410b6 - sha256sums = c44269f40c73f15061fd855412507b8d7c0b158ffb3ba6b9d498f67b68756e0c - sha256sums = e1310d0afecbaed27fb44ebd15000f1fd43ff1955241c2d21e7ed86a2c582541 + sha256sums = d26e4b6fdfb2078500dec63cf3e4957fd0465cf25cd7bb116d6ee1800613d305 + sha256sums = 466f6f82b6e92b5ad2a5ff3a8faab346ff4cd8205f04572bb1d63dc2c0af9dc7 + sha256sums = f53e90b5129f43b4842aa90f76e38faff2236a6df1cd14deed6310adf8fd7fac + sha256sums = 368fd4effa3bd5750728993e31416cd7187d8dec7648e621e17aa076d2d72a9a pkgname = cp2k @@ -3,14 +3,14 @@ pkgname=cp2k pkgver=6.1.0 -pkgrel=5 +pkgrel=6 _version="psmp" 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' 'libint') -makedepends=('gcc' 'gcc-fortran' 'python2' 'make' 'sed') +depends=('fftw' 'cp2k-data' 'scalapack' 'libxc' 'libint' 'libxsmm' 'spglib') +makedepends=('gcc-fortran' 'python2' 'make' 'sed') optdepends=('cuda: GPU calculations support' 'plumed-mpi: enhanced sampling support') provides=("$pkgname") @@ -21,10 +21,10 @@ source=("https://github.com/cp2k/cp2k/archive/v$pkgver.tar.gz" "cuda.$_version" "plumed.$_version") sha256sums=('d7dd5f164e1e51d2dcb8c7d927b99f6ac1d0f8de4a665bd9daee1a14864c30ae' - 'f11714771bf7abf162559e7a7d0c9bb8d3bca7286e3381d2d0a586d51af316bb' - '1c7ec39e9c6f8499ae52352a77dee36b7acd71aa9d5db6cfc7ecb4c430e410b6' - 'c44269f40c73f15061fd855412507b8d7c0b158ffb3ba6b9d498f67b68756e0c' - 'e1310d0afecbaed27fb44ebd15000f1fd43ff1955241c2d21e7ed86a2c582541') + 'd26e4b6fdfb2078500dec63cf3e4957fd0465cf25cd7bb116d6ee1800613d305' + '466f6f82b6e92b5ad2a5ff3a8faab346ff4cd8205f04572bb1d63dc2c0af9dc7' + 'f53e90b5129f43b4842aa90f76e38faff2236a6df1cd14deed6310adf8fd7fac' + '368fd4effa3bd5750728993e31416cd7187d8dec7648e621e17aa076d2d72a9a') prepare() { cd $srcdir/$pkgname-$pkgver diff --git a/basic.psmp b/basic.psmp index ccca95a4b4f6..ab6315e1d6f2 100644 --- a/basic.psmp +++ b/basic.psmp @@ -9,7 +9,9 @@ AR = ar -r DFLAGS = -D__FFTW3 \ -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__MAX_CONTR=4 \ -D__parallel -D__SCALAPACK \ - -D__LIBXC + -D__LIBXSMM \ + -D__LIBXC \ + -D__SPGLIB # INCS = -I/usr/include # @@ -22,9 +24,11 @@ FCFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) -ffree-form -ffree-line-length-none # LDFLAGS = $(FCFLAGS) # -LIBS = -lscalapack -lblas -llapack \ +LIBS = -lxsmmf -lxsmm \ + -lscalapack -lblas -llapack \ -lfftw3 -lfftw3_threads \ /usr/lib/libderiv.a \ /usr/lib/libint.a \ -lxcf03 -lxc \ + -lsymspg \ -lstdc++ -lpthread -lm -ldl -lz diff --git a/cuda.psmp b/cuda.psmp index 8746c384c1c2..4491c74537b3 100644 --- a/cuda.psmp +++ b/cuda.psmp @@ -12,7 +12,9 @@ AR = ar -r DFLAGS = -D__FFTW3 \ -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__MAX_CONTR=4 \ -D__parallel -D__SCALAPACK \ + -D__LIBXSMM \ -D__LIBXC \ + -D__SPGLIB \ -D__ACC -D__DBCSR_ACC -D__PW_CUDA # INCS = -I/usr/include \ @@ -41,9 +43,11 @@ NVFLAGS = $(DFLAGS) -O3 -Xcompiler="-fopenmp" LDFLAGS = $(FCFLAGS) # LIBS = -L/opt/cuda/lib64 -lcudart -lcublas -lcufft -lrt -lnvrtc \ + -lxsmmf -lxsmm \ -lscalapack -lblas -llapack \ -lfftw3 -lfftw3_threads \ /usr/lib/libderiv.a \ /usr/lib/libint.a \ -lxcf03 -lxc \ + -lsymspg \ -lstdc++ -lpthread -lm -ldl -lz diff --git a/cuda_plumed.psmp b/cuda_plumed.psmp index e111911e55a7..b87d769be524 100644 --- a/cuda_plumed.psmp +++ b/cuda_plumed.psmp @@ -12,7 +12,9 @@ AR = ar -r DFLAGS = -D__FFTW3 \ -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__MAX_CONTR=4 \ -D__parallel -D__SCALAPACK \ + -D__LIBXSMM \ -D__LIBXC \ + -D__SPGLIB \ -D__ACC -D__DBCSR_ACC -D__PW_CUDA \ -D__PLUMED2 # @@ -42,11 +44,13 @@ NVFLAGS = $(DFLAGS) -O3 -Xcompiler="-fopenmp" LDFLAGS = $(FCFLAGS) # LIBS = -L/opt/cuda/lib64 -lcudart -lcublas -lcufft -lrt -lnvrtc \ + -lxsmmf -lxsmm \ -lscalapack -lblas -llapack \ -lfftw3 -lfftw3_threads \ /usr/lib/libderiv.a \ /usr/lib/libint.a \ -lxcf03 -lxc \ + -lsymspg \ -lplumed \ -lstdc++ -lpthread -lm -ldl -lz # diff --git a/plumed.psmp b/plumed.psmp index 5ddc6300a79d..37cd0ae3f62b 100644 --- a/plumed.psmp +++ b/plumed.psmp @@ -9,7 +9,9 @@ AR = ar -r DFLAGS = -D__FFTW3 \ -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__MAX_CONTR=4 \ -D__parallel -D__SCALAPACK \ + -D__LIBXSMM \ -D__LIBXC \ + -D__SPGLIB \ -D__PLUMED2 # INCS = -I/usr/include @@ -23,11 +25,13 @@ FCFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) -ffree-form -ffree-line-length-none # LDFLAGS = $(FCFLAGS) # -LIBS = -lscalapack -lblas -llapack \ +LIBS = -lxsmmf -lxsmm \ + -lscalapack -lblas -llapack \ -lfftw3 -lfftw3_threads \ /usr/lib/libderiv.a \ /usr/lib/libint.a \ -lxcf03 -lxc \ + -lsymspg \ -lplumed \ -lstdc++ -lpthread -lm -ldl -lz # |