Update arch files (LIBXC 6.0.0)

cp2k · Oct 19, 2022 · 4ad85c1 · 4ad85c1
1 parent 9400c5a
commit 4ad85c1
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Showing 8 changed files with 24 additions and 24 deletions.
diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp
@@ -4,14 +4,14 @@
 #
 # Tested with: GNU 11.2.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
 #              COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0,
-#              LIBXC 5.2.3, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
+#              LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
 #              SIRIUS 7.3.2, SPGLIB 1.16.2
 #
 # Usage: Source this arch file and then run make as instructed.
 #        A full toolchain installation is performed as default.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Author: Matthias Krack (15.09.2022)
+# Author: Matthias Krack (19.10.2022)
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -66,7 +66,7 @@ USE_ELPA       := 2021.11.002
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 220621
-USE_LIBXC      := 5.2.3
+USE_LIBXC      := 6.0.0
 USE_LIBXSMM    := 1.17
 USE_PLUMED     := 2.8.0
 #USE_QUIP       := b4336484fb65b0e73211a8f920ae4361c7c353fd

diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp
@@ -4,14 +4,14 @@
 #
 # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
 #              COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0,
-#              LIBXC 5.2.3, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
+#              LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
 #              SIRIUS 7.3.2, SPGLIB 1.16.2
 #
 # Usage: Source this arch file and then run make as instructed.
 #        A full toolchain installation is performed as default.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Author: Matthias Krack (15.09.2022)
+# Author: Matthias Krack (19.10.2022)
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -69,7 +69,7 @@ USE_ELPA       := 2021.11.002
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 220621
-USE_LIBXC      := 5.2.3
+USE_LIBXC      := 6.0.0
 USE_LIBXSMM    := 1.17
 USE_PLUMED     := 2.8.0
 #USE_QUIP       := b4336484fb65b0e73211a8f920ae4361c7c353fd

diff --git a/arch/Darwin-aarch64.ssmp b/arch/Darwin-aarch64.ssmp
@@ -3,12 +3,12 @@
 # CP2K Darwin arch file for a serial aarch64 (arm64) binary
 #
 # Tested with: GNU 12.2.0, FFTW 3.3.10, LIBINT 2.6.0,
-#              LIBXC 5.2.3, OpenBLAS 0.3.21, SPGLIB 1.16.2
+#              LIBXC 6.0.0, OpenBLAS 0.3.21, SPGLIB 1.16.2
 #          on: Apple M1 (macOS Monterey 12.4)
 #
 # Usage: Source this arch file and then run make as instructed.
 #
-# Author: Matthias Krack (05.10.2022)
+# Author: Matthias Krack (19.10.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -45,7 +45,7 @@ USE_ACCELERATE := no
 USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 #USE_LIBVORI    := 220621
-USE_LIBXC      := 5.2.3
+USE_LIBXC      := 6.0.0
 USE_SPGLIB     := 1.16.2
 
 LMAX           := 5

diff --git a/arch/Linux-gnu-aarch64-static.ssmp b/arch/Linux-gnu-aarch64-static.ssmp
@@ -3,11 +3,11 @@
 # CP2K (GNU aarch64) arch file for a serial static ARM64 binary
 #
 # Tested with: GNU 12.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
-#              LIBXC 5.2.3, OpenBLAS 0.3.21, SPGLIB 1.16.2
+#              LIBXC 6.0.0, OpenBLAS 0.3.21, SPGLIB 1.16.2
 #
 # Usage: Source this arch file and then run make as instructed.
 #
-# Author: Matthias Krack (30.09.2022)
+# Author: Matthias Krack (19.10.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -34,7 +34,7 @@ TARGET_CPU     := native
 USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBVORI    := 220621
-USE_LIBXC      := 5.2.3
+USE_LIBXC      := 6.0.0
 USE_OPENBLAS   := 0.3.21
 USE_SPGLIB     := 1.16.2
 

diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp
@@ -4,13 +4,13 @@
 #
 # Tested with: GNU 12.2.0, MPICH 3.4.3,
 #              ScaLAPACK 2.1.0, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0,
-#              LIBXC 5.2.3, ELPA 2021.11.002, PLUMED 2.8.0, SPGLIB 1.16.2,
+#              LIBXC 6.0.0, ELPA 2021.11.002, PLUMED 2.8.0, SPGLIB 1.16.2,
 #              LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2
 #
 # Usage: Source this arch file and then run make as instructed.
 #        A full toolchain installation is performed as default.
 #
-# Author: Matthias Krack (30.09.2022)
+# Author: Matthias Krack (19.10.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -47,7 +47,7 @@ USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 220621
-USE_LIBXC      := 5.2.3
+USE_LIBXC      := 6.0.0
 #USE_LIBXSMM    := 1.17
 USE_OPENBLAS   := 0.3.21
 USE_PLUMED     := 2.8.0

diff --git a/arch/Linux-gnu-x86_64-static.ssmp b/arch/Linux-gnu-x86_64-static.ssmp
@@ -3,11 +3,11 @@
 # CP2K (GNU) arch file for a serial static x86_64 binary
 #
 # Tested with: GNU 12.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
-#              LIBXC 5.2.3, OpenBLAS 0.3.21, SPGLIB 1.16.2
+#              LIBXC 6.0.0, OpenBLAS 0.3.21, SPGLIB 1.16.2
 #
 # Usage: Source this arch file and then run make as instructed.
 #
-# Author: Matthias Krack (30.09.2022)
+# Author: Matthias Krack (19.10.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -34,7 +34,7 @@ TARGET_CPU     := native
 USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBVORI    := 220621
-USE_LIBXC      := 5.2.3
+USE_LIBXC      := 6.0.0
 USE_OPENBLAS   := 0.3.21
 USE_SPGLIB     := 1.16.2
 

diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp
@@ -4,7 +4,7 @@
 #
 # Tested with: GNU 12.2.0, MPICH 3.4.3 and OpenMPI 4.1.4,
 #              ScaLAPACK 2.1.0, OpenBLAS 0.3.21, FFTW 3.3.10, LIBINT 2.6.0,
-#              LIBXC 5.2.3, ELPA 2021.11.002, PLUMED 2.8.0, SPGLIB 1.16.2,
+#              LIBXC 6.0.0, ELPA 2021.11.002, PLUMED 2.8.0, SPGLIB 1.16.2,
 #              LIBVORI 220621, GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2
 # on the Merlin cluster (PSI)
 #
@@ -13,7 +13,7 @@
 #        Optionally, GNU compiler and MPI implementation can be specified as arguments.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Author: Matthias Krack (30.09.2022)
+# Author: Matthias Krack (19.10.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -62,7 +62,7 @@ USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 220621
-USE_LIBXC      := 5.2.3
+USE_LIBXC      := 6.0.0
 USE_LIBXSMM    := 1.17
 USE_OPENBLAS   := 0.3.21
 USE_PLUMED     := 2.8.0

diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp
@@ -3,7 +3,7 @@
 # CP2K (Intel/MKL x86_64) arch file for Linux clusters
 #
 # Tested with: Intel 20.4/21.4/22.2 , Intel MPI, Intel MKL,
-#              LIBINT 2.6.0, LIBXC 5.2.3, ELPA 2021.11.002,
+#              LIBINT 2.6.0, LIBXC 6.0.0, ELPA 2021.11.002,
 #              PLUMED 2.8.0, SPGLIB 1.16.2, LIBVORI 220621,
 #              GSL 2.7, COSMA 2.6.2, SIRIUS 7.3.2
 # on the Merlin cluster (PSI)
@@ -13,7 +13,7 @@
 #        Optionally, the Intel compiler version can be specified as argument.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Author: Matthias Krack (15.09.2022)
+# Author: Matthias Krack (19.10.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -52,7 +52,7 @@ USE_ELPA       := 2021.11.002
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 220621
-USE_LIBXC      := 5.2.3
+USE_LIBXC      := 6.0.0
 USE_LIBXSMM    := 1.17
 USE_PLUMED     := 2.8.0
 USE_SIRIUS     := 7.3.2