cp2k: cleanup, format, move to pkgs/by-name (#344847)
This commit is contained in:
Markus Kowalewski
+143
-112
@@ -1,55 +1,61 @@
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{ lib
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, stdenv
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, fetchFromGitHub
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, mpiCheckPhaseHook
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, python3
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, gfortran
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, blas
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, lapack
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, fftw
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, libint
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, libvori
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, libxc
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, dftd4
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, mctc-lib
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, mstore
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, multicharge
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, mpi
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, gsl
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, scalapack
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, openssh
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, makeWrapper
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, libxsmm
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, spglib
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, which
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, pkg-config
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, plumed
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, zlib
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, hdf5-fortran
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, sirius
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, libvdwxc
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, spla
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, spfft
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, enableElpa ? false
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, elpa
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, cudaPackages
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, rocmPackages
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, config
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, gpuBackend ? (
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if config.cudaSupport
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then "cuda"
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else if config.rocmSupport
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then "rocm"
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else "none"
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)
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# Change to a value suitable for your target GPU.
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# For AMD values see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2v-rocmhip-support-for-amd-gpu
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# and for Nvidia see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems
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, gpuVersion ? ( if gpuBackend == "cuda" then "A100" else "Mi100" )
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, gpuArch ? ( if gpuBackend == "cuda" then "sm_80" else "gfx908" )
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{
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lib,
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stdenv,
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fetchFromGitHub,
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mpiCheckPhaseHook,
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python3,
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gfortran,
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blas,
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lapack,
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fftw,
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libint,
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libvori,
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libxc,
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dftd4,
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mctc-lib,
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mstore,
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multicharge,
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mpi,
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gsl,
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scalapack,
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openssh,
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makeWrapper,
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libxsmm,
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spglib,
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which,
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pkg-config,
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plumed,
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zlib,
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hdf5-fortran,
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sirius,
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libvdwxc,
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spla,
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spfft,
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enableElpa ? false,
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elpa,
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cudaPackages,
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rocmPackages,
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config,
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gpuBackend ? (
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if config.cudaSupport then
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"cuda"
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else if config.rocmSupport then
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"rocm"
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else
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"none"
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),
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# Change to a value suitable for your target GPU.
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# For AMD values see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2v-rocmhip-support-for-amd-gpu
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# and for Nvidia see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems
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gpuVersion ? (if gpuBackend == "cuda" then "A100" else "Mi100"),
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gpuArch ? (if gpuBackend == "cuda" then "sm_80" else "gfx908"),
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}:
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assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ];
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assert builtins.elem gpuBackend [
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"none"
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"cuda"
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"rocm"
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];
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let
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cp2kVersion = "psmp";
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@@ -74,47 +80,53 @@ stdenv.mkDerivation rec {
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./remove-compiler-options.patch
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];
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nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ]
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++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;
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nativeBuildInputs = [
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python3
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which
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openssh
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makeWrapper
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pkg-config
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] ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;
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buildInputs = [
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gfortran
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fftw
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gsl
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libint
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libvori
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libxc
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dftd4
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mctc-lib
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mstore
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multicharge
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libxsmm
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mpi
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spglib
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scalapack
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blas
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lapack
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plumed
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zlib
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hdf5-fortran
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sirius
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spla
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spfft
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libvdwxc
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]
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++ lib.optional enableElpa elpa
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++ lib.optionals (gpuBackend == "cuda") [
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cudaPackages.cuda_cudart
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cudaPackages.libcublas
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cudaPackages.cuda_nvrtc
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] ++ lib.optionals (gpuBackend == "rocm") [
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rocmPackages.clr
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rocmPackages.rocm-core
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rocmPackages.hipblas
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rocmPackages.hipfft
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rocmPackages.rocblas
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]
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;
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buildInputs =
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[
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gfortran
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fftw
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gsl
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libint
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libvori
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libxc
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dftd4
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mctc-lib
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mstore
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multicharge
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libxsmm
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mpi
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spglib
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scalapack
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blas
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lapack
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plumed
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zlib
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hdf5-fortran
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sirius
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spla
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spfft
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libvdwxc
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]
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++ lib.optional enableElpa elpa
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++ lib.optionals (gpuBackend == "cuda") [
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cudaPackages.cuda_cudart
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cudaPackages.libcublas
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cudaPackages.cuda_nvrtc
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]
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++ lib.optionals (gpuBackend == "rocm") [
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rocmPackages.clr
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rocmPackages.rocm-core
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rocmPackages.hipblas
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rocmPackages.hipfft
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rocmPackages.rocblas
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];
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propagatedBuildInputs = [ (lib.getBin mpi) ];
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propagatedUserEnvPkgs = [ mpi ];
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@@ -136,6 +148,8 @@ stdenv.mkDerivation rec {
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'';
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configurePhase = ''
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runHook preConfigure
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cat > arch/${arch}.${cp2kVersion} << EOF
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CC = mpicc
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CPP =
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@@ -143,28 +157,34 @@ stdenv.mkDerivation rec {
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LD = mpif90
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AR = ar -r
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${lib.strings.optionalString (gpuBackend == "cuda") ''
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OFFLOAD_CC = nvcc
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OFFLOAD_FLAGS = -O3 -g -w --std=c++11 -arch ${gpuArch}
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OFFLOAD_TARGET = cuda
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GPUVER = ${gpuVersion}
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CXX = mpicxx
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CXXFLAGS = -std=c++11 -fopenmp
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OFFLOAD_CC = nvcc
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OFFLOAD_FLAGS = -O3 -g -w --std=c++11 -arch ${gpuArch}
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OFFLOAD_TARGET = cuda
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GPUVER = ${gpuVersion}
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CXX = mpicxx
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CXXFLAGS = -std=c++11 -fopenmp
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''}
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${lib.strings.optionalString (gpuBackend == "rocm") ''
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GPUVER = ${gpuVersion}
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OFFLOAD_CC = hipcc
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OFFLOAD_FLAGS = -fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2 --offload-arch=${gpuArch} --rocm-path=${rocmPackages.rocm-core}
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OFFLOAD_TARGET = hip
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CXX = mpicxx
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CXXFLAGS = -std=c++11 -fopenmp -D__HIP_PLATFORM_AMD__
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GPUVER = ${gpuVersion}
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OFFLOAD_CC = hipcc
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OFFLOAD_FLAGS = -fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2 --offload-arch=${gpuArch} --rocm-path=${rocmPackages.rocm-core}
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OFFLOAD_TARGET = hip
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CXX = mpicxx
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CXXFLAGS = -std=c++11 -fopenmp -D__HIP_PLATFORM_AMD__
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''}
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DFLAGS = -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK \
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-D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \
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-D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"} \
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-D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA \
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-D__DFTD4 \
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${lib.strings.optionalString (gpuBackend == "cuda") "-D__OFFLOAD_CUDA -D__ACC -D__DBCSR_ACC -D__NO_OFFLOAD_PW"} \
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${lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"}
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${
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lib.strings.optionalString (
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gpuBackend == "cuda"
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) "-D__OFFLOAD_CUDA -D__ACC -D__DBCSR_ACC -D__NO_OFFLOAD_PW"
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} \
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${
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lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"
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}
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CFLAGS = -fopenmp
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FCFLAGS = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
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-ftree-vectorize -funroll-loops -msse2 \
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@@ -187,15 +207,20 @@ stdenv.mkDerivation rec {
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-lz -ldl ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \
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-lplumed -lhdf5_fortran -lhdf5_hl -lhdf5 -lgsl -lsirius -lspla -lspfft -lvdwxc \
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-ldftd4 -lmstore -lmulticharge -lmctc-lib \
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${lib.strings.optionalString (gpuBackend == "cuda") ''
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-L${cudaPackages.cuda_cudart}/lib/stubs/ \
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-lcudart -lnvrtc -lcuda -lcublas
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${
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lib.strings.optionalString (gpuBackend == "cuda") ''
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-L${cudaPackages.cuda_cudart}/lib/stubs/ \
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-lcudart -lnvrtc -lcuda -lcublas
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''
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} \
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${lib.strings.optionalString (gpuBackend == "rocm") "-lamdhip64 -lhipfft -lhipblas -lrocblas"}
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${
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lib.strings.optionalString (gpuBackend == "rocm") "-lamdhip64 -lhipfft -lhipblas -lrocblas"
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}
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LDFLAGS = \$(FCFLAGS) \$(LIBS)
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include ${plumed}/lib/plumed/src/lib/Plumed.inc
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EOF
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runHook postConfigure
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'';
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nativeCheckInputs = [
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@@ -213,6 +238,8 @@ stdenv.mkDerivation rec {
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'';
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installPhase = ''
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runHook preInstall
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mkdir -p $out/bin $out/share/cp2k
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cp exe/${arch}/* $out/bin
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@@ -228,15 +255,19 @@ stdenv.mkDerivation rec {
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--set OMP_NUM_THREADS 1
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cp -r data/* $out/share/cp2k
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runHook postInstall
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'';
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passthru = { inherit mpi; };
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passthru = {
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inherit mpi;
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};
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meta = with lib; {
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meta = {
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description = "Quantum chemistry and solid state physics program";
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homepage = "https://www.cp2k.org";
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license = licenses.gpl2Plus;
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maintainers = [ maintainers.sheepforce ];
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license = lib.licenses.gpl2Plus;
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maintainers = [ lib.maintainers.sheepforce ];
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platforms = [ "x86_64-linux" ];
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};
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}
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@@ -36024,8 +36024,6 @@ with pkgs;
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avogadro2 = libsForQt5.callPackage ../applications/science/chemistry/avogadro2 { };
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cp2k = callPackage ../applications/science/chemistry/cp2k { };
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d-seams = callPackage ../applications/science/chemistry/d-seams { };
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ergoscf = callPackage ../applications/science/chemistry/ergoscf { };
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