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author | github-actions[bot] <41898282+github-actions[bot]@users.noreply.github.com> | 2024-05-18 00:02:17 +0000 |
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committer | GitHub <noreply@github.com> | 2024-05-18 00:02:17 +0000 |
commit | 11e181f00d09a94a931793acc0208c2103c8427a (patch) | |
tree | 441a1e95b90d96b04822122690d43a9947f8e960 /pkgs/applications/science/chemistry | |
parent | c537cc4af4c297b69441ae95e8f96a00fbcead59 (diff) | |
parent | 8a33016960fc556929f10df9efae7fb372877441 (diff) |
Merge master into staging-next
Diffstat (limited to 'pkgs/applications/science/chemistry')
-rw-r--r-- | pkgs/applications/science/chemistry/cp2k/default.nix | 17 | ||||
-rw-r--r-- | pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch | 37 |
2 files changed, 50 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 \ diff --git a/pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch b/pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch new file mode 100644 index 0000000000000..e6cf81494aa33 --- /dev/null +++ b/pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch @@ -0,0 +1,37 @@ +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 + |