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cp2k: remove dev inputs from dependecies

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This commit is contained in:
Markus Kowalewski 2024-05-15 15:01:06 +02:00
parent bceda8911e
commit 9f314b7028
2 changed files with 50 additions and 4 deletions
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17
pkgs/applications/science/chemistry/cp2k/default.nix
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@ -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 \

37
pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch Normal file
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@ -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