Added MPI support and regtesting

6 files changed, 72 insertions, 57 deletions

diff --git a/.SRCINFO b/.SRCINFO
index a8f0927314ba..14e25e387288 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,7 +1,7 @@
 pkgbase = cp2k
-	pkgdesc = A quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
+	pkgdesc = A quantum chemistry and solid state physics software package
 	pkgver = 6.1.0
-	pkgrel = 2
+	pkgrel = 3
 	url = https://www.cp2k.org
 	arch = x86_64
 	license = GPL2
@@ -9,25 +9,28 @@ pkgbase = cp2k
 	makedepends = gcc-fortran
 	makedepends = python2
 	makedepends = make
+	makedepends = sed
 	depends = lapack
 	depends = blas
 	depends = fftw
 	depends = gcc-libs
 	depends = glibc
+	depends = cp2k-data
+	depends = openmpi
+	depends = scalapack
 	depends = libxc>=4.0.4
 	depends = libint>=1.1.4
 	optdepends = cuda: GPU calculations support
-	optdepends = plumed: enhanced sampling support
+	optdepends = plumed-mpi: enhanced sampling support
 	source = https://github.com/cp2k/cp2k/archive/v6.1.0.tar.gz
-	source = basic.ssmp
-	source = basic_cuda.ssmp
-	source = basic_plumed.ssmp
-	source = basic_cuda_plumed.ssmp
-	sha256sums = d7dd5f164e1e51d2dcb8c7d927b99f6ac1d0f8de4a665bd9daee1a14864c30ae
-	sha256sums = dd91990853df6aa45719c6b991db19beb1a8dce556a25149e90bb562e7ba9ff9
-	sha256sums = 961ff801e2f4de80faffb84b6c46a457f2c149f32d88daeda5afd992841741b0
-	sha256sums = c30512606e0d3857cba7f29febebfc71ea6e658b56784ab5befb2aaeb2dfb006
-	sha256sums = 39e3ef335cf51d4cfe436bd4cb1d21a4b9b33af3718bcaf737fbf307c85945fb
+	source = basic.psmp
+	source = cuda_plumed.psmp
+	source = cuda.psmp
+	source = plumed.psmp
+	sha256sums = f11714771bf7abf162559e7a7d0c9bb8d3bca7286e3381d2d0a586d51af316bb
+	sha256sums = 1c7ec39e9c6f8499ae52352a77dee36b7acd71aa9d5db6cfc7ecb4c430e410b6
+	sha256sums = c44269f40c73f15061fd855412507b8d7c0b158ffb3ba6b9d498f67b68756e0c
+	sha256sums = e1310d0afecbaed27fb44ebd15000f1fd43ff1955241c2d21e7ed86a2c582541
 
 pkgname = cp2k
 
diff --git a/PKGBUILD b/PKGBUILD
index 671995977956..1cebdcdfcf11 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -1,27 +1,28 @@
 pkgname=cp2k
 pkgver=6.1.0
-pkgrel=2
-pkgdesc="A quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems."
+pkgrel=3
+_arch="basic"
+_version="psmp"
+_buildmode=0
+_corenumber=$( grep -c ^processor /proc/cpuinfo )
+pkgdesc="A quantum chemistry and solid state physics software package"
 arch=("x86_64")
 url="https://www.cp2k.org"
 license=("GPL2")
-depends=('lapack' 'blas' 'fftw' 'gcc-libs' 'glibc'
-         'libxc>=4.0.4' 'libint>=1.1.4')
-makedepends=('gcc' 'gcc-fortran' 'python2' 'make')
+depends=('lapack' 'blas' 'fftw' 'gcc-libs' 'glibc' 'cp2k-data'
+         'openmpi' 'scalapack' 'libxc>=4.0.4' 'libint>=1.1.4')
+makedepends=('gcc' 'gcc-fortran' 'python2' 'make' 'sed')
 optdepends=('cuda: GPU calculations support'
-            'plumed: enhanced sampling support')
+            'plumed-mpi: enhanced sampling support')
 source=("https://github.com/cp2k/cp2k/archive/v${pkgver}.tar.gz"
-        "basic.ssmp"
-        "basic_cuda.ssmp"
-        "basic_plumed.ssmp"
-        "basic_cuda_plumed.ssmp")
-sha256sums=('d7dd5f164e1e51d2dcb8c7d927b99f6ac1d0f8de4a665bd9daee1a14864c30ae'
-            'dd91990853df6aa45719c6b991db19beb1a8dce556a25149e90bb562e7ba9ff9'
-            '961ff801e2f4de80faffb84b6c46a457f2c149f32d88daeda5afd992841741b0'
-            'c30512606e0d3857cba7f29febebfc71ea6e658b56784ab5befb2aaeb2dfb006'
-            '39e3ef335cf51d4cfe436bd4cb1d21a4b9b33af3718bcaf737fbf307c85945fb')
-_buildmode=0
-_version="basic"
+        "basic.${_version}"
+        "cuda_plumed.${_version}"
+        "cuda.${_version}"
+        "plumed.${_version}")
+sha256sums=('f11714771bf7abf162559e7a7d0c9bb8d3bca7286e3381d2d0a586d51af316bb'
+            '1c7ec39e9c6f8499ae52352a77dee36b7acd71aa9d5db6cfc7ecb4c430e410b6'
+            'c44269f40c73f15061fd855412507b8d7c0b158ffb3ba6b9d498f67b68756e0c'
+            'e1310d0afecbaed27fb44ebd15000f1fd43ff1955241c2d21e7ed86a2c582541')
 
 if [ -d "/opt/cuda" ]
 then
@@ -37,26 +38,28 @@ fi
 
 case $_buildmode in
   0)
-    _version="basic"
+    _arch="basic"
     ;;
 
   1)
-    _version="basic_cuda"
+    _arch="cuda"
     ;;
 
   2)
-    _version="basic_plumed"
+    _arch="plumed"
     ;;
 
   3)
-    _version="basic_cuda_plumed"
+    _arch="cuda_plumed"
     ;;
 esac
 
 prepare() {
-  cd $srcdir/$pkgname-$pkgver
-  
-  mv ../${_version}.ssmp arch/
+  cd ${srcdir}/${pkgname}-${pkgver}
+  module load cuda
+  mv ../${_arch}.${_version} arch/
+  # Changing the location of the data directory
+  sed -i 's#$(CP2KHOME)/data/#/usr/share/cp2k/data/#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
@@ -65,16 +68,21 @@ prepare() {
 }
 
 build() {
-  cd ${srcdir}/${pkgname}-${pkgver}
+  cd ${srcdir}/${pkgname}-${pkgver}/makefiles
   
-  cd makefiles
-  make ARCH=$_version VERSION=ssmp
+  make ARCH=${_arch} VERSION=${_version}
+}
+
+check() {
+  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}-${pkgver}/exe/$_version
+  cd ${srcdir}/${pkgname}-${pkgver}/exe/$_arch
 
-  install -Dm755 cp2k.ssmp ${pkgdir}/usr/bin/cp2k
-  install -Dm755 cp2k_shell.ssmp ${pkgdir}/usr/bin/cp2k-shell
-  install -Dm755 graph.ssmp ${pkgdir}/usr/bin/cp2k-graph
+  install -Dm755 cp2k.${_version} ${pkgdir}/usr/bin/cp2k
+  install -Dm755 cp2k_shell.${_version} ${pkgdir}/usr/bin/cp2k-shell
+  install -Dm755 graph.${_version} ${pkgdir}/usr/bin/cp2k-graph
 }
diff --git a/basic.ssmp b/basic.psmp
index 17463a824ca0..ccca95a4b4f6 100644
--- a/basic.ssmp
+++ b/basic.psmp
@@ -1,14 +1,14 @@
 CC          = gcc
 CXX         = g++
 CPP         = 
-FC          = gfortran
-LD          = gfortran
-NVCC        = nvcc
+FC          = mpifort
+LD          = mpifort
 #
 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
 #
 INCS        = -I/usr/include
@@ -22,8 +22,9 @@ FCFLAGS     = $(DFLAGS) $(INCS) $(OPTFLAGS) -ffree-form -ffree-line-length-none
 #
 LDFLAGS     = $(FCFLAGS)
 #
-LIBS        = -lblas -llapack                                                       \
+LIBS        = -lscalapack -lblas -llapack                                           \
               -lfftw3 -lfftw3_threads                                               \
               /usr/lib/libderiv.a                                                   \
               /usr/lib/libint.a                                                     \
+              -lxcf03 -lxc                                                          \
               -lstdc++ -lpthread -lm -ldl -lz
diff --git a/basic_cuda.ssmp b/cuda.psmp
index 5c02a9600983..8746c384c1c2 100644
--- a/basic_cuda.ssmp
+++ b/cuda.psmp
@@ -1,8 +1,8 @@
 CC          = gcc
 CXX         = g++
 CPP         = 
-FC          = gfortran
-LD          = gfortran
+FC          = mpifort
+LD          = mpifort
 NVCC        = nvcc
 #
 GPUVER      = K20X
@@ -11,6 +11,7 @@ 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__ACC -D__DBCSR_ACC -D__PW_CUDA
 #
@@ -40,7 +41,7 @@ NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp"
 LDFLAGS     = $(FCFLAGS)
 #
 LIBS        = -L/opt/cuda/lib64 -lcudart -lcublas -lcufft -lrt -lnvrtc              \
-              -lblas -llapack                                                       \
+              -lscalapack -lblas -llapack                                           \
               -lfftw3 -lfftw3_threads                                               \
               /usr/lib/libderiv.a                                                   \
               /usr/lib/libint.a                                                     \
diff --git a/basic_cuda_plumed.ssmp b/cuda_plumed.psmp
index ad24e65ee874..e111911e55a7 100644
--- a/basic_cuda_plumed.ssmp
+++ b/cuda_plumed.psmp
@@ -1,8 +1,8 @@
 CC          = gcc
 CXX         = g++
 CPP         = 
-FC          = gfortran
-LD          = gfortran
+FC          = mpifort
+LD          = mpifort
 NVCC        = nvcc
 #
 GPUVER      = K20X
@@ -11,6 +11,7 @@ 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__ACC -D__DBCSR_ACC -D__PW_CUDA                                     \
               -D__PLUMED2
@@ -41,7 +42,7 @@ NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp"
 LDFLAGS     = $(FCFLAGS)
 #
 LIBS        = -L/opt/cuda/lib64 -lcudart -lcublas -lcufft -lrt -lnvrtc              \
-              -lblas -llapack                                                       \
+              -lscalapack -lblas -llapack                                           \
               -lfftw3 -lfftw3_threads                                               \
               /usr/lib/libderiv.a                                                   \
               /usr/lib/libint.a                                                     \
diff --git a/basic_plumed.ssmp b/plumed.psmp
index 7efe698ff2bd..5ddc6300a79d 100644
--- a/basic_plumed.ssmp
+++ b/plumed.psmp
@@ -1,14 +1,14 @@
 CC          = gcc
 CXX         = g++
 CPP         = 
-FC          = gfortran
-LD          = gfortran
-NVCC        = nvcc
+FC          = mpifort
+LD          = mpifort
 #
 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__PLUMED2
 #
@@ -23,10 +23,11 @@ FCFLAGS     = $(DFLAGS) $(INCS) $(OPTFLAGS) -ffree-form -ffree-line-length-none
 #
 LDFLAGS     = $(FCFLAGS)
 #
-LIBS        = -lblas -llapack                                                       \
+LIBS        = -lscalapack -lblas -llapack                                           \
               -lfftw3 -lfftw3_threads                                               \
               /usr/lib/libderiv.a                                                   \
               /usr/lib/libint.a                                                     \
+              -lxcf03 -lxc                                                          \
               -lplumed                                                              \
               -lstdc++ -lpthread -lm -ldl -lz
 #