Update to LIBXC 5.2.2

cp2k · Feb 3, 2022 · 614d78c · 614d78c
1 parent 85e7b7d
commit 614d78c
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Showing 5 changed files with 15 additions and 15 deletions.
diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp
@@ -4,14 +4,14 @@
 #
 # Tested with: GNU 10.3.0, Cray-MPICH 7.7.16, Cray-libsci 20.09.1, Cray-FFTW 3.3.8,
 #              COSMA 2.5.1, ELPA 2021.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
-#              LIBXC 5.2.0, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.7.2,
+#              LIBXC 5.2.2, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.7.2,
 #              SIRIUS 7.3.1, 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 (25.01.2022)
+# Author: Matthias Krack (03.02.2022)
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -67,7 +67,7 @@ USE_ELPA       := 2021.11.001
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 210412
-USE_LIBXC      := 5.2.0
+USE_LIBXC      := 5.2.2
 USE_LIBXSMM    := 1.17
 USE_PLUMED     := 2.7.3
 #USE_QUIP       := b4336484fb65b0e73211a8f920ae4361c7c353fd

diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp
@@ -4,14 +4,14 @@
 #
 # Tested with: GNU 8.3.0, Cray-MPICH 7.7.16, Cray-libsci 20.09.1, Cray-FFTW 3.3.8,
 #              COSMA 2.5.1, ELPA 2021.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
-#              LIBXC 5.2.0, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.7.2,
+#              LIBXC 5.2.2, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.7.2,
 #              SIRIUS 7.3.1, 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 (26.01.2022)
+# Author: Matthias Krack (03.02.2022)
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -69,7 +69,7 @@ USE_ELPA       := 2021.11.001
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 210412
-USE_LIBXC      := 5.2.0
+USE_LIBXC      := 5.2.2
 USE_LIBXSMM    := 1.17
 USE_PLUMED     := 2.7.3
 #USE_QUIP       := b4336484fb65b0e73211a8f920ae4361c7c353fd

diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp
@@ -4,13 +4,13 @@
 #
 # Tested with: GNU 11.2.0, MPICH 3.3.2,
 #              ScaLAPACK 2.1.0, OpenBLAS 0.3.19, FFTW 3.3.10, LIBINT 2.6.0,
-#              LIBXC 5.1.7, ELPA 2021.11.001, PLUMED 2.7.3, SPGLIB 1.16.2,
+#              LIBXC 5.2.2, ELPA 2021.11.001, PLUMED 2.7.3, SPGLIB 1.16.2,
 #              LIBVORI 210412, GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.0
 #
 # Usage: Source this arch file and then run make as instructed.
 #        A full toolchain installation is performed as default.
 #
-# Author: Matthias Krack (22.01.2022)
+# Author: Matthias Krack (03.02.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -44,7 +44,7 @@ USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 210412
-USE_LIBXC      := 5.1.7
+USE_LIBXC      := 5.2.2
 #USE_LIBXSMM    := 1.17
 USE_OPENBLAS   := 0.3.19
 USE_PLUMED     := 2.7.3

diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp
@@ -4,7 +4,7 @@
 #
 # Tested with: GNU 10.3.0 (and 11.2.0), MPICH 3.3.2 (and OpenMPI 4.1.1),
 #              ScaLAPACK 2.1.0, OpenBLAS 0.3.19, FFTW 3.3.10, LIBINT 2.6.0,
-#              LIBXC 5.2.0, ELPA 2021.11.001, PLUMED 2.7.3, SPGLIB 1.16.2,
+#              LIBXC 5.2.2, ELPA 2021.11.001, PLUMED 2.7.3, SPGLIB 1.16.2,
 #              LIBVORI 210412, GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.1
 # on the Merlin cluster (PSI)
 #
@@ -13,7 +13,7 @@
 #        Optionally, GNU compiler and MPICH version can be specified as arguments.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Author: Matthias Krack (24.01.2022)
+# Author: Matthias Krack (03.02.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -54,7 +54,7 @@ USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 210412
-USE_LIBXC      := 5.2.0
+USE_LIBXC      := 5.2.2
 USE_LIBXSMM    := 1.17
 USE_OPENBLAS   := 0.3.19
 USE_PLUMED     := 2.7.3

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 20.4/21.4/22.1 , Intel MPI, Intel MKL,
-#              LIBINT 2.6.0, LIBXC 5.2.0, ELPA 2021.11.001,
+#              LIBINT 2.6.0, LIBXC 5.2.2, ELPA 2021.11.001,
 #              PLUMED 2.7.3, SPGLIB 1.16.2, LIBVORI 210412,
 #              GSL 2.7, COSMA 2.5.1, SIRIUS 7.3.1
 # 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 (24.01.2022)
+# Author: Matthias Krack (03.02.2022)
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -50,7 +50,7 @@ USE_ELPA       := 2021.11.001
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 210412
-USE_LIBXC      := 5.2.0
+USE_LIBXC      := 5.2.2
 USE_LIBXSMM    := 1.17
 USE_PLUMED     := 2.7.3
 USE_SIRIUS     := 7.3.1