Updated to 8.1.0

7 files changed, 50 insertions, 94 deletions

diff --git a/.SRCINFO b/.SRCINFO
index 912ae19352c0..c19dbc3daf5f 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,40 +1,39 @@
 pkgbase = cp2k
 	pkgdesc = A quantum chemistry and solid state physics software package
-	pkgver = 7.1.0
-	pkgrel = 5
+	pkgver = 8.1.0
+	pkgrel = 1
 	url = https://www.cp2k.org
 	arch = x86_64
 	license = GPL2
 	checkdepends = numactl
 	makedepends = gcc-fortran
 	makedepends = python
-	makedepends = sed
+	makedepends = git
+	makedepends = libint2
 	depends = fftw
 	depends = elpa
 	depends = libxc<5.0
-	depends = libint2
 	depends = libxsmm
 	depends = spglib
+	depends = cosma
 	optdepends = cuda: GPU calculations support
 	optdepends = plumed-mpi: enhanced sampling support
 	provides = cp2k
 	conflicts = cp2k-bin
 	conflicts = cp2k-git
 	conflicts = cp2k-data
-	source = https://github.com/cp2k/cp2k/archive/v7.1.0.tar.gz
-	source = https://github.com/cp2k/dbcsr/archive/v2.0.1.tar.gz
+	source = cp2k-8.1.0.tar.gz::https://github.com/cp2k/cp2k/archive/v8.1.0.tar.gz
+	source = git+https://github.com/cp2k/dbcsr.git#tag=v2.1.0
 	source = basic.psmp
 	source = cuda_plumed.psmp
 	source = cuda.psmp
 	source = plumed.psmp
-	source = lapack.patch
-	sha256sums = e244f76d7e1e98da7e4e4b2e6cefb723fa1205cfae4f94739413be74952e8b4e
-	sha256sums = 1e283a3b9ce90bda321d77f4fa611b09a7eaad167d7bc579b2e9311f7b97b5ec
-	sha256sums = 7fcc5d8d743361ac41d8e2118ad2f162de5d8274018fd8f10d115db0a07d7ff4
-	sha256sums = 7534ad85434cae17b7b79b1aeb5a25dbb912b6307040e0b3d3ff5e35f81e9327
-	sha256sums = 4d642cc08f16dc57bc9f9815b128ec5bc70bad72d5f394296492d224d78b5bdc
-	sha256sums = b895cabd59e5429ec5763290ce02923fc04afb7e2167ed9bcc973c6da9981545
-	sha256sums = f566a9941f27c9d55c528acf0aacbb8ed686067777ce48f1e206432d259ee8a1
+	sha256sums = 1e25a865cad0a3958bc3e9e345bb771302015929fa22b299d1eb8f2e07f52756
+	sha256sums = SKIP
+	sha256sums = 8b6c791a0b7c98ee2c593e3962465de07912e5ff2c611ba2bd1c6703d62ce1ec
+	sha256sums = 544c1219023419eb497e31e2c47f46c2971c7f3668277f004576a3a9b09e1a2e
+	sha256sums = bd0f362561ef06a6ac48d05858286bef7a1ee0266dd5ad3c5fa9d5e9486b4edc
+	sha256sums = 6f27bcdff18336fd3499c1a82c47f3a0858fb6133f388500f3f21102cf6526e0
 
 pkgname = cp2k
 
diff --git a/PKGBUILD b/PKGBUILD
index 8d37ab5be6fd..6e01fc16a8e6 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -2,9 +2,9 @@
 # Maintainer: Anton Kudelin <kudelin [at] protonmail [dot] com>
 
 pkgname=cp2k
-pkgver=7.1.0
-_dbcsrver=2.0.1
-pkgrel=5
+pkgver=8.1.0
+_dbcsrver=2.1.0
+pkgrel=1
 # NVIDIA GPU Generation: Kepler, Pascal, or Volta;
 # please specify one closest to yours or leave unchanged
 # if CUDA isn't supposed to be used
@@ -13,35 +13,27 @@ pkgdesc="A quantum chemistry and solid state physics software package"
 arch=("x86_64")
 url="https://www.cp2k.org"
 license=("GPL2")
-depends=('fftw' 'elpa' 'libxc<5.0' 'libint2' 'libxsmm' 'spglib')
-makedepends=('gcc-fortran' 'python' 'sed')
+depends=('fftw' 'elpa' 'libxc<5.0' 'libxsmm' 'spglib' 'cosma')
+makedepends=('gcc-fortran' 'python' 'git' 'libint2')
 checkdepends=('numactl')
 optdepends=('cuda: GPU calculations support'
             'plumed-mpi: enhanced sampling support')
 provides=("$pkgname")
 conflicts=("$pkgname-bin" "$pkgname-git" "$pkgname-data")
-source=("https://github.com/cp2k/cp2k/archive/v$pkgver.tar.gz"
-        "https://github.com/cp2k/dbcsr/archive/v$_dbcsrver.tar.gz"
+source=("$pkgname-$pkgver.tar.gz::https://github.com/cp2k/cp2k/archive/v$pkgver.tar.gz"
+        "git+https://github.com/cp2k/dbcsr.git#tag=v$_dbcsrver"
         "basic.psmp"
         "cuda_plumed.psmp"
         "cuda.psmp"
-        "plumed.psmp"
-        "lapack.patch")
-sha256sums=('e244f76d7e1e98da7e4e4b2e6cefb723fa1205cfae4f94739413be74952e8b4e'
-            '1e283a3b9ce90bda321d77f4fa611b09a7eaad167d7bc579b2e9311f7b97b5ec'
-            '7fcc5d8d743361ac41d8e2118ad2f162de5d8274018fd8f10d115db0a07d7ff4'
-            '7534ad85434cae17b7b79b1aeb5a25dbb912b6307040e0b3d3ff5e35f81e9327'
-            '4d642cc08f16dc57bc9f9815b128ec5bc70bad72d5f394296492d224d78b5bdc'
-            'b895cabd59e5429ec5763290ce02923fc04afb7e2167ed9bcc973c6da9981545'
-            'f566a9941f27c9d55c528acf0aacbb8ed686067777ce48f1e206432d259ee8a1')
+        "plumed.psmp")
+sha256sums=('1e25a865cad0a3958bc3e9e345bb771302015929fa22b299d1eb8f2e07f52756'
+            'SKIP'
+            '8b6c791a0b7c98ee2c593e3962465de07912e5ff2c611ba2bd1c6703d62ce1ec'
+            '544c1219023419eb497e31e2c47f46c2971c7f3668277f004576a3a9b09e1a2e'
+            'bd0f362561ef06a6ac48d05858286bef7a1ee0266dd5ad3c5fa9d5e9486b4edc'
+            '6f27bcdff18336fd3499c1a82c47f3a0858fb6133f388500f3f21102cf6526e0')
 
 prepare() {
-  cd "$srcdir/$pkgname-$pkgver"
-
-  # Prepare DBCSR
-  cp -r ../dbcsr-$_dbcsrver/* exts/dbcsr
-  patch -p1 < ../lapack.patch
-
   # Set up the default build environment
   export _buildmode=0
   export _arch="basic"
@@ -76,7 +68,7 @@ prepare() {
       _arch="cuda_plumed"
       ;;
   esac
-  
+
   case $_GPU in
     Kepler)
       export _gpuver=K20X
@@ -89,11 +81,17 @@ prepare() {
       ;;
   esac
 
-  # Move arch-file into a proper directory  
+  # Move arch-file into a proper directory
+  cd "$srcdir/$pkgname-$pkgver"
   mv ../$_arch.psmp arch
 
   # Changing the location of the data directory
   sed -i 's@$(CP2KHOME)/data@/usr/share/cp2k/data@g' Makefile
+
+  # Prepare DBCSR
+  cp -r ../dbcsr exts
+  cd exts/dbcsr
+  git submodule update --init --recursive
 }
 
 build() {
@@ -102,8 +100,8 @@ build() {
 }
 
 check() {
-  export DATA_DIR=$srcdir/$pkgname-$pkgver/data
-  cd $srcdir/$pkgname-$pkgver/tools/regtesting
+  export DATA_DIR="$srcdir/$pkgname-$pkgver/data"
+  cd "$srcdir/$pkgname-$pkgver/tools/regtesting"
 
   # In the case of a test failure you must examine it carefully
   # because it can lead to an unpredictable error during a production run.
diff --git a/basic.psmp b/basic.psmp
index 775e0655a628..085953a66320 100644
--- a/basic.psmp
+++ b/basic.psmp
@@ -25,13 +25,11 @@ CXXFLAGS    = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11
 CPPFLAGS    = 
 FCFLAGS     = $(DFLAGS) $(INCS) $(OPTFLAGS)                     \
               -ffree-form -ffree-line-length-none               \
-              -fallow-argument-mismatch                         \
-              -fno-tree-loop-vectorize
-
+              -fallow-argument-mismatch
 LDFLAGS     = $(FCFLAGS)
 
 LIBS        = -lxsmmf -lxsmm                                    \
-              -lelpa_openmp -lscalapack -lblas -llapack         \
+              -lelpa_openmp -lcosma -lscalapack -lblas -llapack \
               -lfftw3 -lfftw3_threads                           \
               /usr/lib/libint2.a                                \
               -lxcf03 -lxc                                      \
diff --git a/cuda.psmp b/cuda.psmp
index 229fd2d0a490..efb26aa06cdf 100644
--- a/cuda.psmp
+++ b/cuda.psmp
@@ -30,9 +30,7 @@ CXXFLAGS    = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11
 CPPFLAGS    = 
 FCFLAGS     = $(DFLAGS) $(INCS) $(OPTFLAGS)                     \
               -ffree-form -ffree-line-length-none               \
-              -fallow-argument-mismatch                         \
-              -fno-tree-loop-vectorize
-
+              -fallow-argument-mismatch
 NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp"               \
               -gencode arch=compute_35,code=sm_35               \
               -gencode arch=compute_37,code=sm_37               \
@@ -43,14 +41,14 @@ NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp"               \
               -gencode arch=compute_70,code=sm_70               \
               -gencode arch=compute_75,code=sm_75               \
               -gencode arch=compute_80,code=sm_80               \
-              -gencode arch=compute_86,code=sm_86
-
+              -gencode arch=compute_86,code=sm_86               \
+              -Wno-deprecated-gpu-targets
 LDFLAGS     = $(FCFLAGS)
 
 LIBS        = -L/opt/cuda/lib64 -lcudart -lcuda                 \
               -lcublas -lcufft -lrt -lnvrtc                     \
               -lxsmmf -lxsmm                                    \
-              -lelpa_openmp -lscalapack -lblas -llapack         \
+              -lelpa_openmp -lcosma -lscalapack -lblas -llapack \
               -lfftw3 -lfftw3_threads                           \
               /usr/lib/libint2.a                                \
               -lxcf03 -lxc                                      \
diff --git a/cuda_plumed.psmp b/cuda_plumed.psmp
index 2f53e759ed92..0f5f50c89d62 100644
--- a/cuda_plumed.psmp
+++ b/cuda_plumed.psmp
@@ -16,6 +16,7 @@ DFLAGS      = -D__FFTW3                                         \
               -D__LIBXSMM                                       \
               -D__LIBXC                                         \
               -D__SPGLIB                                        \
+              -D__SIRIUS                                        \
               -D__ACC -D__DBCSR_ACC -D__PW_CUDA                 \
               -D__PLUMED2
 
@@ -31,8 +32,7 @@ CXXFLAGS    = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11
 CPPFLAGS    = 
 FCFLAGS     = $(DFLAGS) $(INCS) $(OPTFLAGS)                     \
               -ffree-form -ffree-line-length-none               \
-              -fallow-argument-mismatch                         \
-              -fno-tree-loop-vectorize
+              -fallow-argument-mismatch
 NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp"               \
               -gencode arch=compute_35,code=sm_35               \
               -gencode arch=compute_37,code=sm_37               \
@@ -43,14 +43,14 @@ NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp"               \
               -gencode arch=compute_70,code=sm_70               \
               -gencode arch=compute_75,code=sm_75               \
               -gencode arch=compute_80,code=sm_80               \
-              -gencode arch=compute_86,code=sm_86
-
+              -gencode arch=compute_86,code=sm_86               \
+              -Wno-deprecated-gpu-targets
 LDFLAGS     = $(FCFLAGS)
 
 LIBS        = -L/opt/cuda/lib64 -lcudart -lcuda                 \
               -lcublas -lcufft -lrt -lnvrtc                     \
               -lxsmmf -lxsmm                                    \
-              -lelpa_openmp -lscalapack -lblas -llapack         \
+              -lelpa_openmp -lcosma -lscalapack -lblas -llapack \
               -lfftw3 -lfftw3_threads                           \
               /usr/lib/libint2.a                                \
               -lxcf03 -lxc                                      \
diff --git a/lapack.patch b/lapack.patch
deleted file mode 100644
index 42c30c31c45d..000000000000
--- a/lapack.patch
+++ /dev/null
@@ -1,35 +0,0 @@
-diff --color -Naur cp2k-7.1.0/exts/dbcsr/src/block/dbcsr_block_access.f90 cp2k-7.1.0/exts/dbcsr/src/block/dbcsr_block_access.f90
---- cp2k-7.1.0/exts/dbcsr/src/block/dbcsr_block_access.f90	2020-08-23 20:35:29.901247410 +0300
-+++ cp2k-7.1.0/exts/dbcsr/src/block/dbcsr_block_access.f90	2020-08-23 20:50:07.031730990 +0300
-@@ -432,8 +432,8 @@
-                  data_block, found, data_block2, replace=.FALSE.)
-               IF (found) THEN
-                  IF (nze > 0) &
--                    CALL ${nametype1}$axpy(nze, ${one1[n]}$, block(1), 1, &
--                                           data_block2%p(1, 1), 1)
-+                    CALL ${nametype1}$axpy(nze, ${one1[n]}$, block, 1, &
-+                                           data_block2%p, 1)
-                  IF (.NOT. ASSOCIATED(data_block%p)) &
-                     DBCSR_WARN("Data was not present in block")
-                  IF (ASSOCIATED(data_block%p)) DEALLOCATE (data_block%p)
-diff --color -Naur cp2k-7.1.0/exts/dbcsr_old/src/tas/dbcsr_tas_test.F cp2k-7.1.0/exts/dbcsr/src/tas/dbcsr_tas_test.F
---- cp2k-7.1.0/exts/dbcsr_old/src/tas/dbcsr_tas_test.F	2020-08-23 20:35:29.931248791 +0300
-+++ cp2k-7.1.0/exts/dbcsr/src/tas/dbcsr_tas_test.F	2020-08-23 20:51:02.614321285 +0300
-@@ -79,7 +79,7 @@
-       INTEGER(KIND=int_8)                                :: col, col_s, row, row_s
-       INTEGER, DIMENSION(2)                              :: pcoord, pdims
-       LOGICAL                                            :: reuse_comm_prv, tr
--      REAL(KIND=real_8)                                  :: rn
-+      REAL(KIND=real_8), DIMENSION(1)                    :: rn
-       REAL(KIND=real_8), ALLOCATABLE, DIMENSION(:, :)    :: values
-       TYPE(dbcsr_tas_blk_size_arb)                         :: cbsize_obj, rbsize_obj
-       TYPE(dbcsr_tas_dist_cyclic)                          :: col_dist_obj, row_dist_obj
-@@ -125,7 +125,7 @@
-       DO row = 1, dbcsr_tas_nblkrows_total(matrix)
-          DO col = 1, dbcsr_tas_nblkcols_total(matrix)
-             CALL RANDOM_NUMBER(rn)
--            IF (rn .LT. sparsity) THEN
-+            IF (rn(1) .LT. sparsity) THEN
-                tr = .FALSE.
-                row_s = row; col_s = col
-                CALL dbcsr_tas_get_stored_coordinates(matrix, row_s, col_s, node_holds_blk)
diff --git a/plumed.psmp b/plumed.psmp
index 3233d43e8ec8..80ea50c0f002 100644
--- a/plumed.psmp
+++ b/plumed.psmp
@@ -26,13 +26,11 @@ CXXFLAGS    = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11
 CPPFLAGS    = 
 FCFLAGS     = $(DFLAGS) $(INCS) $(OPTFLAGS)                     \
               -ffree-form -ffree-line-length-none               \
-              -fallow-argument-mismatch                         \
-              -fno-tree-loop-vectorize
-
+              -fallow-argument-mismatch
 LDFLAGS     = $(FCFLAGS)
 
 LIBS        = -lxsmmf -lxsmm                                    \
-              -lelpa_openmp -lscalapack -lblas -llapack         \
+              -lelpa_openmp -lcosma -lscalapack -lblas -llapack \
               -lfftw3 -lfftw3_threads                           \
               /usr/lib/libint2.a                                \
               -lxcf03 -lxc                                      \