Update modules.

Author: Guangzhen-Jin

modulefiles/gautschi/cpu/openmpi/4.1.6-mjnxdbr/gcc/11.4.1/cp2k/2025.2.lua

@@ -0,0 +1,27 @@
+-- -*- lua -*---
+-- cp2k@2025.2%gcc@11.4.1~cosma~cuda~dlaf+elpa~enable_regtests~ipo+libint~libvori~libxc+mpi~mpi_f08+openmp~pexsi+plumed~pytorch~quip~rocm~sirius~spglib~spla build_system=cmake build_type=Release generator=make lmax=5 smm=libxsmm arch=linux-rocky9-zen4/mont7ht
+--
+
+whatis([[Name : cp2k]])
+whatis([[Version : 2025.2]])
+whatis([[Short description : CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems ]])
+
+help([[CP2K is a quantum chemistry and solid state physics software package
+that can perform atomistic simulations of solid state, liquid,
+molecular, periodic, material, crystal, and biological systems]])
+
+
+depends_on("netlib-lapack/3.11.0")
+depends_on("openmpi/4.1.6")
+
+local modroot="/apps/spack/gautschi-cpu/apps/cp2k/2025.2-gcc-11.4.1-mont7ht"
+prepend_path("PATH", modroot.."/bin", ":")
+prepend_path("LIBRARY_PATH", modroot.."/lib", ":")
+prepend_path("LD_LIBRARY_PATH", modroot.."/lib", ":")
+prepend_path("CPATH", modroot.."/include", ":")
+prepend_path("PKG_CONFIG_PATH", modroot.."/lib/pkgconfig", ":")
+prepend_path("CMAKE_PREFIX_PATH", modroot.."/.", ":")
+setenv("CP2K_HOME", modroot)
+setenv("RCAC_CP2K_ROOT", modroot)
+setenv("RCAC_CP2K_VERSION", modroot)
+

modulefiles/gautschi/cpu/openmpi/4.1.6-mjnxdbr/gcc/14.1.0/cp2k/2025.2.lua

@@ -0,0 +1,27 @@
+-- -*- lua -*---
+-- cp2k@2025.2%gcc@14.1.0~cosma~cuda~dlaf+elpa~enable_regtests~ipo+libint~libvori~libxc+mpi~mpi_f08+openmp~pexsi+plumed~pytorch~quip~rocm~sirius~spglib~spla build_system=cmake build_type=Release generator=make lmax=5 smm=libxsmm arch=linux-rocky9-zen4/nx5ylga
+--
+
+whatis([[Name : cp2k]])
+whatis([[Version : 2025.2]])
+whatis([[Short description : CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems ]])
+
+help([[CP2K is a quantum chemistry and solid state physics software package
+that can perform atomistic simulations of solid state, liquid,
+molecular, periodic, material, crystal, and biological systems]])
+
+
+depends_on("netlib-lapack/3.11.0")
+depends_on("openmpi/4.1.6")
+
+local modroot="/apps/spack/gautschi-cpu/apps/cp2k/2025.2-gcc-14.1.0-nx5ylga"
+prepend_path("PATH", modroot.."/bin", ":")
+prepend_path("LIBRARY_PATH", modroot.."/lib", ":")
+prepend_path("LD_LIBRARY_PATH", modroot.."/lib", ":")
+prepend_path("CPATH", modroot.."/include", ":")
+prepend_path("PKG_CONFIG_PATH", modroot.."/lib/pkgconfig", ":")
+prepend_path("CMAKE_PREFIX_PATH", modroot.."/.", ":")
+setenv("CP2K_HOME", modroot)
+setenv("RCAC_CP2K_ROOT", modroot)
+setenv("RCAC_CP2K_VERSION", modroot)
+

modulefiles/gautschi/cpu/openmpi/5.0.5-pso4ah3/gcc/11.4.1/cp2k/2025.2.lua

@@ -0,0 +1,27 @@
+-- -*- lua -*---
+-- cp2k@2025.2%gcc@11.4.1~cosma~cuda~dlaf+elpa~enable_regtests~ipo+libint~libvori~libxc+mpi~mpi_f08+openmp~pexsi+plumed~pytorch~quip~rocm~sirius~spglib~spla build_system=cmake build_type=Release generator=make lmax=5 smm=libxsmm arch=linux-rocky9-zen4/jlqfcqo
+--
+
+whatis([[Name : cp2k]])
+whatis([[Version : 2025.2]])
+whatis([[Short description : CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems ]])
+
+help([[CP2K is a quantum chemistry and solid state physics software package
+that can perform atomistic simulations of solid state, liquid,
+molecular, periodic, material, crystal, and biological systems]])
+
+
+depends_on("netlib-lapack/3.11.0")
+depends_on("openmpi/5.0.5")
+
+local modroot="/apps/spack/gautschi-cpu/apps/cp2k/2025.2-gcc-11.4.1-jlqfcqo"
+prepend_path("PATH", modroot.."/bin", ":")
+prepend_path("LIBRARY_PATH", modroot.."/lib", ":")
+prepend_path("LD_LIBRARY_PATH", modroot.."/lib", ":")
+prepend_path("CPATH", modroot.."/include", ":")
+prepend_path("PKG_CONFIG_PATH", modroot.."/lib/pkgconfig", ":")
+prepend_path("CMAKE_PREFIX_PATH", modroot.."/.", ":")
+setenv("CP2K_HOME", modroot)
+setenv("RCAC_CP2K_ROOT", modroot)
+setenv("RCAC_CP2K_VERSION", modroot)
+

modulefiles/gautschi/cpu/openmpi/5.0.5-wfay46k/gcc/14.1.0/cp2k/2025.2.lua

@@ -0,0 +1,27 @@
+-- -*- lua -*---
+-- cp2k@2025.2%gcc@14.1.0~cosma~cuda~dlaf+elpa~enable_regtests~ipo+libint~libvori~libxc+mpi~mpi_f08+openmp~pexsi+plumed~pytorch~quip~rocm~sirius~spglib~spla build_system=cmake build_type=Release generator=make lmax=5 smm=libxsmm arch=linux-rocky9-zen4/2r4ugot
+--
+
+whatis([[Name : cp2k]])
+whatis([[Version : 2025.2]])
+whatis([[Short description : CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems ]])
+
+help([[CP2K is a quantum chemistry and solid state physics software package
+that can perform atomistic simulations of solid state, liquid,
+molecular, periodic, material, crystal, and biological systems]])
+
+
+depends_on("netlib-lapack/3.11.0")
+depends_on("openmpi/5.0.5")
+
+local modroot="/apps/spack/gautschi-cpu/apps/cp2k/2025.2-gcc-14.1.0-2r4ugot"
+prepend_path("PATH", modroot.."/bin", ":")
+prepend_path("LIBRARY_PATH", modroot.."/lib", ":")
+prepend_path("LD_LIBRARY_PATH", modroot.."/lib", ":")
+prepend_path("CPATH", modroot.."/include", ":")
+prepend_path("PKG_CONFIG_PATH", modroot.."/lib/pkgconfig", ":")
+prepend_path("CMAKE_PREFIX_PATH", modroot.."/.", ":")
+setenv("CP2K_HOME", modroot)
+setenv("RCAC_CP2K_ROOT", modroot)
+setenv("RCAC_CP2K_VERSION", modroot)
+