cp2k 2023.2 -> 2024.1 https://github.com/cp2k/cp2k/releases attrpath: cp2k Checking auto update branch... No auto update branch exists [version] [version] updated version and sha256 [rustCrateVersion] [rustCrateVersion] No cargoSha256 or cargoHash found [golangModuleVersion] [golangModuleVersion] Not a buildGoModule package with vendorSha256 or vendorHash [npmDepsVersion] [npmDepsVersion] No npmDepsHash [updateScript] [updateScript] skipping because derivation has no updateScript Diff after rewrites: diff --git a/pkgs/applications/science/chemistry/cp2k/default.nix b/pkgs/applications/science/chemistry/cp2k/default.nix index 16eabbcbcaa1..a825cd6c82db 100644 --- a/pkgs/applications/science/chemistry/cp2k/default.nix +++ b/pkgs/applications/science/chemistry/cp2k/default.nix @@ -56,13 +56,13 @@ let in stdenv.mkDerivation rec { pname = "cp2k"; - version = "2023.2"; + version = "2024.1"; src = fetchFromGitHub { owner = "cp2k"; repo = "cp2k"; rev = "v${version}"; - hash = "sha256-1TJorIjajWFO7i9vqSBDTAIukBdyvxbr5dargt4QB8M="; + hash = "sha256-6PB6wjdTOa55dXV7QIsjxI77hhc95WFEjNePfupBUJQ="; fetchSubmodules = true; }; Received ExitFailure 1 when running Raw command: /nix/store/3nqhcyc7vid1npgcd0m7arg5sn325nhz-nix-2.12.0/bin/nix-build --option sandbox true --arg config "{ allowBroken = true; allowUnfree = true; allowAliases = false; }" --arg overlays "[ ]" -A cp2k nix build failed. mpif90 -c -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB -D__MAX_CONTR=4 -D__LIBVORI -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA -O2 -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -msse2 -std=f2008 -fopenmp -ftree-vectorize -funroll-loops -I/nix/store/8f40sz46q7yhdrjlvcqpv9ravx9xrksh-libint-2.7.2/include -I/nix/store/3l3nkyklmwg2v9kdy41v5p7k6ijy3kj3-SIRIUS-7.4.3/include/sirius -I/nix/store/spyw9qkj0pdxpir56dczr2w40pfz44zd-libxc-6.2.2-dev/include -I/nix/store/hrpi9n7416liyncqbw7dndq85vng4856-libxsmm-1.16.3-dev/include -fallow-argument-mismatch -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Wed Jan 3 20:13:14 UTC 2024\"" -D__COMPILE_HOST="\"\"" -D__COMPILE_REVISION="\"git:b4a17a5\"" -D__DATA_DIR="\"/build/source/data\"" -D__SHORT_FILE__="\"hfxbase/hfx_contract_block.F\"" -I'/build/source/src/hfxbase/' -I'/build/source/obj/Linux-x86-64-gfortran/psmp/exts/dbcsr' hfx_contract_block.F90 /build/source/tools/build_utils/fypp -n /build/source/src/sockets_interface.F sockets_interface.F90 /nix/store/q8qq40xg2grfh9ry1d9x4g7lq4ra7n81-bash-5.2-p21/bin/bash: line 1: hostnamectl: command not found /build/source/tools/build_utils/fypp -n /build/source/src/hdf5_wrapper.F hdf5_wrapper.F90 /nix/store/q8qq40xg2grfh9ry1d9x4g7lq4ra7n81-bash-5.2-p21/bin/bash: line 1: hostnamectl: command not found mpif90 -c -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB -D__MAX_CONTR=4 -D__LIBVORI -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA -O2 -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -msse2 -std=f2008 -fopenmp -ftree-vectorize -funroll-loops -I/nix/store/8f40sz46q7yhdrjlvcqpv9ravx9xrksh-libint-2.7.2/include -I/nix/store/3l3nkyklmwg2v9kdy41v5p7k6ijy3kj3-SIRIUS-7.4.3/include/sirius -I/nix/store/spyw9qkj0pdxpir56dczr2w40pfz44zd-libxc-6.2.2-dev/include -I/nix/store/hrpi9n7416liyncqbw7dndq85vng4856-libxsmm-1.16.3-dev/include -fallow-argument-mismatch -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Wed Jan 3 20:13:14 UTC 2024\"" -D__COMPILE_HOST="\"\"" -D__COMPILE_REVISION="\"git:b4a17a5\"" -D__DATA_DIR="\"/build/source/data\"" -D__SHORT_FILE__="\"sockets_interface.F\"" -I'/build/source/src/' -I'/build/source/obj/Linux-x86-64-gfortran/psmp/exts/dbcsr' sockets_interface.F90 /build/source/tools/build_utils/fypp -n /build/source/src/beta_gamma_psi.F beta_gamma_psi.F90 /nix/store/q8qq40xg2grfh9ry1d9x4g7lq4ra7n81-bash-5.2-p21/bin/bash: line 1: hostnamectl: command not found mpif90 -c -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB -D__MAX_CONTR=4 -D__LIBVORI -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA -O2 -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -msse2 -std=f2008 -fopenmp -ftree-vectorize -funroll-loops -I/nix/store/8f40sz46q7yhdrjlvcqpv9ravx9xrksh-libint-2.7.2/include -I/nix/store/3l3nkyklmwg2v9kdy41v5p7k6ijy3kj3-SIRIUS-7.4.3/include/sirius -I/nix/store/spyw9qkj0pdxpir56dczr2w40pfz44zd-libxc-6.2.2-dev/include -I/nix/store/hrpi9n7416liyncqbw7dndq85vng4856-libxsmm-1.16.3-dev/include -fallow-argument-mismatch -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Wed Jan 3 20:13:14 UTC 2024\"" -D__COMPILE_HOST="\"\"" -D__COMPILE_REVISION="\"git:b4a17a5\"" -D__DATA_DIR="\"/build/source/data\"" -D__SHORT_FILE__="\"hdf5_wrapper.F\"" -I'/build/source/src/' -I'/build/source/obj/Linux-x86-64-gfortran/psmp/exts/dbcsr' hdf5_wrapper.F90 mpif90 -c -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB -D__MAX_CONTR=4 -D__LIBVORI -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA -O2 -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -msse2 -std=f2008 -fopenmp -ftree-vectorize -funroll-loops -I/nix/store/8f40sz46q7yhdrjlvcqpv9ravx9xrksh-libint-2.7.2/include -I/nix/store/3l3nkyklmwg2v9kdy41v5p7k6ijy3kj3-SIRIUS-7.4.3/include/sirius -I/nix/store/spyw9qkj0pdxpir56dczr2w40pfz44zd-libxc-6.2.2-dev/include -I/nix/store/hrpi9n7416liyncqbw7dndq85vng4856-libxsmm-1.16.3-dev/include -fallow-argument-mismatch -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Wed Jan 3 20:13:14 UTC 2024\"" -D__COMPILE_HOST="\"\"" -D__COMPILE_REVISION="\"git:b4a17a5\"" -D__DATA_DIR="\"/build/source/data\"" -D__SHORT_FILE__="\"minimax/minimax_exp_gw.F\"" -I'/build/source/src/minimax/' -I'/build/source/obj/Linux-x86-64-gfortran/psmp/exts/dbcsr' minimax_exp_gw.F90 /build/source/tools/build_utils/fypp -n /build/source/src/mdctrl_types.F mdctrl_types.F90 mpif90 -c -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB -D__MAX_CONTR=4 -D__LIBVORI -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA -O2 -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -msse2 -std=f2008 -fopenmp -ftree-vectorize -funroll-loops -I/nix/store/8f40sz46q7yhdrjlvcqpv9ravx9xrksh-libint-2.7.2/include -I/nix/store/3l3nkyklmwg2v9kdy41v5p7k6ijy3kj3-SIRIUS-7.4.3/include/sirius -I/nix/store/spyw9qkj0pdxpir56dczr2w40pfz44zd-libxc-6.2.2-dev/include -I/nix/store/hrpi9n7416liyncqbw7dndq85vng4856-libxsmm-1.16.3-dev/include -fallow-argument-mismatch -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Wed Jan 3 20:13:14 UTC 2024\"" -D__COMPILE_HOST="\"\"" -D__COMPILE_REVISION="\"git:b4a17a5\"" -D__DATA_DIR="\"/build/source/data\"" -D__SHORT_FILE__="\"minimax/minimax_rpa.F\"" -I'/build/source/src/minimax/' -I'/build/source/obj/Linux-x86-64-gfortran/psmp/exts/dbcsr' minimax_rpa.F90 /nix/store/q8qq40xg2grfh9ry1d9x4g7lq4ra7n81-bash-5.2-p21/bin/bash: line 1: hostnamectl: command not found mpif90 -c -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB -D__MAX_CONTR=4 -D__LIBVORI -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA -O2 -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -msse2 -std=f2008 -fopenmp -ftree-vectorize -funroll-loops -I/nix/store/8f40sz46q7yhdrjlvcqpv9ravx9xrksh-libint-2.7.2/include -I/nix/store/3l3nkyklmwg2v9kdy41v5p7k6ijy3kj3-SIRIUS-7.4.3/include/sirius -I/nix/store/spyw9qkj0pdxpir56dczr2w40pfz44zd-libxc-6.2.2-dev/include -I/nix/store/hrpi9n7416liyncqbw7dndq85vng4856-libxsmm-1.16.3-dev/include -fallow-argument-mismatch -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Wed Jan 3 20:13:14 UTC 2024\"" -D__COMPILE_HOST="\"\"" -D__COMPILE_REVISION="\"git:b4a17a5\"" -D__DATA_DIR="\"/build/source/data\"" -D__SHORT_FILE__="\"beta_gamma_psi.F\"" -I'/build/source/src/' -I'/build/source/obj/Linux-x86-64-gfortran/psmp/exts/dbcsr' beta_gamma_psi.F90 mpif90 -c -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB -D__MAX_CONTR=4 -D__LIBVORI -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA -O2 -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -msse2 -std=f2008 -fopenmp -ftree-vectorize -funroll-loops -I/nix/store/8f40sz46q7yhdrjlvcqpv9ravx9xrksh-libint-2.7.2/include -I/nix/store/3l3nkyklmwg2v9kdy41v5p7k6ijy3kj3-SIRIUS-7.4.3/include/sirius -I/nix/store/spyw9qkj0pdxpir56dczr2w40pfz44zd-libxc-6.2.2-dev/include -I/nix/store/hrpi9n7416liyncqbw7dndq85vng4856-libxsmm-1.16.3-dev/include -fallow-argument-mismatch -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Wed Jan 3 20:13:14 UTC 2024\"" -D__COMPILE_HOST="\"\"" -D__COMPILE_REVISION="\"git:b4a17a5\"" -D__DATA_DIR="\"/build/source/data\"" -D__SHORT_FILE__="\"mdctrl_types.F\"" -I'/build/source/src/' -I'/build/source/obj/Linux-x86-64-gfortran/psmp/exts/dbcsr' mdctrl_types.F90 /build/source/tools/build_utils/fypp -n /build/source/src/negf_alloc_types.F negf_alloc_types.F90 /nix/store/q8qq40xg2grfh9ry1d9x4g7lq4ra7n81-bash-5.2-p21/bin/bash: line 1: hostnamectl: command not found /build/source/src/hdf5_wrapper.F:17:8: 17 | USE hdf5, ONLY: & | 1 Fatal Error: Cannot open module file 'hdf5.mod' for reading at (1): No such file or directory compilation terminated. make[3]: *** [/build/source/Makefile:514: hdf5_wrapper.o] Error 1 make[3]: *** Waiting for unfinished jobs.... mpif90 -c -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB -D__MAX_CONTR=4 -D__LIBVORI -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA -O2 -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -msse2 -std=f2008 -fopenmp -ftree-vectorize -funroll-loops -I/nix/store/8f40sz46q7yhdrjlvcqpv9ravx9xrksh-libint-2.7.2/include -I/nix/store/3l3nkyklmwg2v9kdy41v5p7k6ijy3kj3-SIRIUS-7.4.3/include/sirius -I/nix/store/spyw9qkj0pdxpir56dczr2w40pfz44zd-libxc-6.2.2-dev/include -I/nix/store/hrpi9n7416liyncqbw7dndq85vng4856-libxsmm-1.16.3-dev/include -fallow-argument-mismatch -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Wed Jan 3 20:13:14 UTC 2024\"" -D__COMPILE_HOST="\"\"" -D__COMPILE_REVISION="\"git:b4a17a5\"" -D__DATA_DIR="\"/build/source/data\"" -D__SHORT_FILE__="\"negf_alloc_types.F\"" -I'/build/source/src/' -I'/build/source/obj/Linux-x86-64-gfortran/psmp/exts/dbcsr' negf_alloc_types.F90 mpif90 -c -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB -D__MAX_CONTR=4 -D__LIBVORI -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA -O2 -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -msse2 -std=f2008 -fopenmp -ftree-vectorize -funroll-loops -I/nix/store/8f40sz46q7yhdrjlvcqpv9ravx9xrksh-libint-2.7.2/include -I/nix/store/3l3nkyklmwg2v9kdy41v5p7k6ijy3kj3-SIRIUS-7.4.3/include/sirius -I/nix/store/spyw9qkj0pdxpir56dczr2w40pfz44zd-libxc-6.2.2-dev/include -I/nix/store/hrpi9n7416liyncqbw7dndq85vng4856-libxsmm-1.16.3-dev/include -fallow-argument-mismatch -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Wed Jan 3 20:13:14 UTC 2024\"" -D__COMPILE_HOST="\"\"" -D__COMPILE_REVISION="\"git:b4a17a5\"" -D__DATA_DIR="\"/build/source/data\"" -D__SHORT_FILE__="\"hfxbase/hfx_contraction_methods.F\"" -I'/build/source/src/hfxbase/' -I'/build/source/obj/Linux-x86-64-gfortran/psmp/exts/dbcsr' hfx_contraction_methods.F90 make[2]: *** [/build/source/Makefile:146: all] Error 2 make[1]: *** [/build/source/Makefile:128: psmp] Error 2 make: *** [Makefile:123: all] Error 2