diff options
Diffstat (limited to 'pkgs/applications/science/chemistry/cp2k/default.nix')
| -rw-r--r-- | pkgs/applications/science/chemistry/cp2k/default.nix | 17 |
1 files changed, 13 insertions, 4 deletions
diff --git a/pkgs/applications/science/chemistry/cp2k/default.nix b/pkgs/applications/science/chemistry/cp2k/default.nix index 42bfc6ffe32e3..8a831fe23b742 100644 --- a/pkgs/applications/science/chemistry/cp2k/default.nix +++ b/pkgs/applications/science/chemistry/cp2k/default.nix @@ -64,6 +64,12 @@ stdenv.mkDerivation rec { fetchSubmodules = true; }; + patches = [ + # Remove the build command line from the source. + # This avoids dependencies to .dev inputs + ./remove-compiler-options.patch + ]; + nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ] ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc; @@ -75,6 +81,7 @@ stdenv.mkDerivation rec { libvori libxc libxsmm + mpi spglib scalapack blas @@ -101,7 +108,7 @@ stdenv.mkDerivation rec { ] ; - propagatedBuildInputs = [ mpi ]; + propagatedBuildInputs = [ (lib.getBin mpi) ]; propagatedUserEnvPkgs = [ mpi ]; makeFlags = [ @@ -149,14 +156,16 @@ stdenv.mkDerivation rec { -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA \ ${lib.strings.optionalString (gpuBackend == "cuda") "-D__OFFLOAD_CUDA -D__ACC -D__DBCSR_ACC -D__NO_OFFLOAD_PW"} \ ${lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"} - CFLAGS = -fopenmp -I${lib.getDev hdf5-fortran}/include -I${lib.getDev gsl}/include + CFLAGS = -fopenmp FCFLAGS = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \ -ftree-vectorize -funroll-loops -msse2 \ -std=f2008 \ -fopenmp -ftree-vectorize -funroll-loops \ - -I${lib.getDev libint}/include ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"} \ + ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"} \ + -I${lib.getDev libint}/include \ -I${lib.getDev sirius}/include/sirius \ - -I${lib.getDev libxc}/include -I${lib.getDev libxsmm}/include \ + -I${lib.getDev libxc}/include \ + -I${lib.getDev libxsmm}/include \ -I${lib.getDev hdf5-fortran}/include \ -fallow-argument-mismatch LIBS = -lfftw3 -lfftw3_threads \ |