Commit 9f314b70 authored by Markus Kowalewski's avatar Markus Kowalewski
Browse files

cp2k: remove dev inputs from dependecies

parent bceda891

pkgs/applications/science/chemistry/cp2k/default.nix

+13 −4
Original line number Diff line number Diff line
@@ -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 \

pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch

0 → 100644
+37 −0
Original line number Diff line number Diff line 
diff --git a/src/start/cp2k.F b/src/start/cp2k.F

index f69146ea3..a195f0620 100644

--- a/src/start/cp2k.F

+++ b/src/start/cp2k.F

@@ -58,8 +58,7 @@ PROGRAM cp2k

    USE input_cp2k,                      ONLY: create_cp2k_root_section

    USE input_section_types,             ONLY: section_release,&

                                               section_type

-   USE iso_fortran_env,                 ONLY: compiler_options,&

-                                              compiler_version

+   USE iso_fortran_env,                 ONLY: compiler_version

    USE kinds,                           ONLY: default_path_length

    USE machine,                         ONLY: default_output_unit

 #include "../base/base_uses.f90"

@@ -70,7 +69,6 @@ PROGRAM cp2k

                                            arg_att, command

    CHARACTER(LEN=default_path_length), &

       DIMENSION(:, :), ALLOCATABLE      :: initial_variables, initial_variables_tmp

-   CHARACTER(LEN=:), ALLOCATABLE        :: compiler_options_string

    INTEGER                              :: output_unit, l, i, var_set_sep, inp_var_idx

    INTEGER                              :: ierr, i_arg

    LOGICAL                              :: check, usage, echo_input, command_line_error

@@ -328,14 +326,6 @@ PROGRAM cp2k

                WRITE (output_unit, "(T2,A)") cp2k_version, &

                   "Source code revision "//TRIM(compile_revision), &

                   TRIM(cp2k_flags())

-               compiler_options_string = compiler_options()

-               WRITE (output_unit, "(T2,A,A)") "compiler: ", compiler_version()

-               WRITE (output_unit, "(T2,A)") "compiler options:"

-               DO i = 0, (LEN(compiler_options_string) - 1)/68

-                  WRITE (output_unit, "(T4,A)") &

-                     compiler_options_string(i*68 + 1:MIN(LEN(compiler_options_string), (i + 1)*68))

-               END DO

-               DEALLOCATE (compiler_options_string)

             END IF

          END IF