PLUMED 2.8.2 -> 2.9.0

cp2k · Sep 13, 2023 · 7e52d8f · 7e52d8f
1 parent b3b5e33
commit 7e52d8f
Show file tree

Hide file tree

Showing 9 changed files with 27 additions and 27 deletions.
diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp
@@ -6,14 +6,14 @@
 #              Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
 #              COSMA 2.6.6, ELPA 2023.05.001, HDF5 1.12.0,
 #              LIBINT 2.6.0, LIBPEXSI 1.2.0, LIBXC 6.2.2,
-#              LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
+#              LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.9.0,
 #              SIRIUS 7.4.3, 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.
 #
-# Last update: 28.08.2023
+# Last update: 13.09.2023
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -74,7 +74,7 @@ USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 220621
 USE_LIBXC      := 6.2.2
 USE_LIBXSMM    := 1.17
-USE_PLUMED     := 2.8.2
+USE_PLUMED     := 2.9.0
 #USE_QUIP       := 0.9.10
 USE_SIRIUS     := 7.4.3
 USE_SPGLIB     := 1.16.2

diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp
@@ -6,13 +6,13 @@
 #              Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
 #              HDF5 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0,
 #              LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
-#              PLUMED 2.8.2, SIRIUS 7.4.3, SPGLIB 1.16.2
+#              PLUMED 2.9.0, SIRIUS 7.4.3, 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.
 #
-# Last update: 28.08.2023
+# Last update: 13.09.2023
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -76,7 +76,7 @@ USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 220621
 USE_LIBXC      := 6.2.2
 USE_LIBXSMM    := 1.17
-USE_PLUMED     := 2.8.2
+USE_PLUMED     := 2.9.0
 #USE_QUIP       := 0.9.10
 USE_SIRIUS     := 7.4.3
 USE_SPGLIB     := 1.16.2

diff --git a/arch/Darwin-gnu-arm64.psmp b/arch/Darwin-gnu-arm64.psmp
@@ -7,14 +7,14 @@
 #              ScaLAPACK 2.2.1, OpenBLAS 0.3.23, 
 #              FFTW 3.3.10, HDF5 1.12.0,
 #              LIBINT 2.6.0, LIBXC 6.2.2, 
-#              SPGLIB 1.16.2, PLUMED 2.8.2,
+#              SPGLIB 1.16.2, PLUMED 2.9.0,
 #              LIBVORI 220621, GSL 2.7, 
 #              COSMA 2.6.6, SIRIUS 7.4.3
-# on an Apple M1 (macOS Ventura 13.5.1)
+# on an Apple M1 (macOS Ventura 13.5.2)
 #
 # Usage: Source this arch file and then run make as instructed.
 #
-# Last update: 28.08.2023
+# Last update: 13.09.2023
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -67,7 +67,7 @@ USE_LIBINT     := 2.6.0
 USE_LIBVORI    := 220621
 USE_LIBXC      := 6.2.2
 USE_OPENBLAS   := 0.3.23
-USE_PLUMED     := 2.8.2
+USE_PLUMED     := 2.9.0
 USE_SCALAPACK  := 2.2.1
 USE_SIRIUS     := 7.4.3
 USE_SPGLIB     := 1.16.2

diff --git a/arch/JURECA-cpu.psmp b/arch/JURECA-cpu.psmp
@@ -8,14 +8,14 @@
 #              ELPA 2023.05.001, HDF5 1.12.0,
 #              LIBINT 2.6.0, LIBPEXSI 1.2.0,
 #              LIBXC 6.2.2, LIBVORI 220621,
-#              LIBXSMM 1.17, PLUMED 2.8.2,
+#              LIBXSMM 1.17, PLUMED 2.9.0,
 #              SIRIUS 7.4.3, 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.
 #
-# Last update: 28.08.2023
+# Last update: 13.09.2023
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -65,7 +65,7 @@ USE_LIBVORI    := 220621
 USE_LIBXC      := 6.2.2
 USE_LIBXSMM    := 1.17
 USE_OPENBLAS   := 0.3.23
-USE_PLUMED     := 2.8.2
+USE_PLUMED     := 2.9.0
 USE_QUIP       := 0.9.10
 USE_SCALAPACK  := 2.2.1
 USE_SIRIUS     := 7.4.3

diff --git a/arch/JURECA-gpu.psmp b/arch/JURECA-gpu.psmp
@@ -8,14 +8,14 @@
 #              ELPA 2023.05.001, HDF5 1.12.0,
 #              LIBINT 2.6.0, LIBPEXSI 1.2.0,
 #              LIBXC 6.2.2, LIBVORI 220621,
-#              LIBXSMM 1.17, PLUMED 2.8.2,
+#              LIBXSMM 1.17, PLUMED 2.9.0,
 #              SIRIUS 7.4.3, 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.
 #
-# Last update: 28.08.2023
+# Last update: 13.09.2023
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -66,7 +66,7 @@ USE_LIBVORI    := 220621
 USE_LIBXC      := 6.2.2
 USE_LIBXSMM    := 1.17
 USE_OPENBLAS   := 0.3.23
-USE_PLUMED     := 2.8.2
+USE_PLUMED     := 2.9.0
 USE_QUIP       := 0.9.10
 USE_SCALAPACK  := 2.2.1
 USE_SIRIUS     := 7.4.3

diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp
@@ -6,14 +6,14 @@
 #              ScaLAPACK 2.2.1, OpenBLAS 0.3.23,
 #              FFTW 3.3.10, HDF5 1.12.0,
 #              LIBINT 2.6.0, LIBXC 6.2.2,
-#              ELPA 2023.05.001, PLUMED 2.8.2,
+#              ELPA 2023.05.001, PLUMED 2.9.0,
 #              SPGLIB 1.16.2, LIBVORI 220621,
 #              GSL 2.7, COSMA 2.6.6, SIRIUS 7.4.3
 #
 # Usage: Source this arch file and then run make as instructed.
 #        A full toolchain installation is performed as default.
 #
-# Last update: 28.08.2023
+# Last update: 13.09.2023
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -60,7 +60,7 @@ USE_LIBVORI    := 220621
 USE_LIBXC      := 6.2.2
 #USE_LIBXSMM    := 1.17
 USE_OPENBLAS   := 0.3.23
-USE_PLUMED     := 2.8.2
+USE_PLUMED     := 2.9.0
 USE_QUIP       := 0.9.10
 USE_SCALAPACK  := 2.2.1
 USE_SIRIUS     := 7.4.3

diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp
@@ -5,7 +5,7 @@
 # Tested with: GNU 13.1.0, MPICH 4.0.3 and OpenMPI 4.1.5,
 #              ScaLAPACK 2.2.1, OpenBLAS 0.3.23,
 #              FFTW 3.3.10, ELPA 2023.05.001, HDF5 1.12.0,
-#              LIBINT 2.6.0, LIBXC 6.2.2, PLUMED 2.8.2,
+#              LIBINT 2.6.0, LIBXC 6.2.2, PLUMED 2.9.0,
 #              SPGLIB 1.16.2, LIBVORI 220621, GSL 2.7,
 #              COSMA 2.6.6, SIRIUS 7.4.3, LIBTORCH 1.12.1
 # on the Merlin cluster (PSI)
@@ -15,7 +15,7 @@
 #        Optionally, GNU compiler and MPI implementation can be specified as arguments.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Last update: 28.08.2023
+# Last update: 13.09.2023
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -75,7 +75,7 @@ USE_LIBVORI    := 220621
 USE_LIBXC      := 6.2.2
 USE_LIBXSMM    := 1.17
 USE_OPENBLAS   := 0.3.23
-USE_PLUMED     := 2.8.2
+USE_PLUMED     := 2.9.0
 USE_QUIP       := 0.9.10
 USE_SCALAPACK  := 2.2.1
 USE_SIRIUS     := 7.4.3

diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp
@@ -4,15 +4,15 @@
 #
 # Tested with: Intel 22.2 , Intel MPI, Intel MKL,
 #              LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2023.05.001,
-#              PLUMED 2.8.2, SPGLIB 1.16.2, LIBVORI 220621,
+#              PLUMED 2.9.0, SPGLIB 1.16.2, LIBVORI 220621,
 #              GSL 2.7, COSMA 2.6.6, HDF5 1.12.0
 #
 # Usage: Source this arch file and then run make as instructed.
 #        A full toolchain installation is performed as default.
 #        Optionally, the Intel compiler version can be specified as argument.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Last update: 28.08.2023
+# Last update: 13.09.2023
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -61,7 +61,7 @@ USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 220621
 USE_LIBXC      := 6.2.2
 USE_LIBXSMM    := 1.17
-USE_PLUMED     := 2.8.2
+USE_PLUMED     := 2.9.0
 #USE_SIRIUS     := 7.4.3
 USE_SPGLIB     := 1.16.2
 # Only needed for SIRIUS

diff --git a/tools/toolchain/scripts/stage6/install_plumed.sh b/tools/toolchain/scripts/stage6/install_plumed.sh
@@ -6,9 +6,9 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-plumed_ver="2.8.2"
+plumed_ver="2.9.0"
 plumed_pkg="plumed-src-${plumed_ver}.tgz"
-plumed_sha256="59469456565853ee0103d1834e0f2dad675becee5d40f2d71529ddfa6ce27618"
+plumed_sha256="16e3fc77f2f4bc024bd279209e4dd49bfd8ed555325a0c868fe9c6b8fae19862"
 
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh