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| author | Jörg Thalheim <Mic92@users.noreply.github.com> | 2021-12-11 14:04:41 +0000 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2021-12-11 14:04:41 +0000 |
| commit | 453b06c67739cc5b61c525c3d014da7241f155db (patch) | |
| tree | b92d04cf09008e7f99b714fcbbbcf5a8bb2302c1 /pkgs/applications/science | |
| parent | e143a2cbf7773e46ea85cb66b2b64fbc878c4b86 (diff) | |
| parent | 6d1f54dc5d0b04b6d95080b97efe3ef0010c75b6 (diff) | |
Merge pull request #150121 from markuskowa/fix-cp2k
cp2k: make elpa optional
Diffstat (limited to 'pkgs/applications/science')
| -rw-r--r-- | pkgs/applications/science/chemistry/cp2k/default.nix | 13 |
1 files changed, 7 insertions, 6 deletions
diff --git a/pkgs/applications/science/chemistry/cp2k/default.nix b/pkgs/applications/science/chemistry/cp2k/default.nix index daf0d4d9b2f1f..13efa2390ffae 100644 --- a/pkgs/applications/science/chemistry/cp2k/default.nix +++ b/pkgs/applications/science/chemistry/cp2k/default.nix @@ -1,6 +1,8 @@ { lib, stdenv, fetchFromGitHub, python3, gfortran, blas, lapack , fftw, libint, libvori, libxc, mpi, gsl, scalapack, openssh, makeWrapper -, libxsmm, spglib, which, elpa, pkg-config +, libxsmm, spglib, which, pkg-config +, enableElpa ? false +, elpa } : let @@ -21,7 +23,6 @@ in stdenv.mkDerivation rec { nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ]; buildInputs = [ - elpa gfortran fftw gsl @@ -33,7 +34,7 @@ in stdenv.mkDerivation rec { scalapack blas lapack - ]; + ] ++ lib.optional enableElpa elpa; propagatedBuildInputs = [ mpi ]; propagatedUserEnvPkgs = [ mpi ]; @@ -61,20 +62,20 @@ in stdenv.mkDerivation rec { AR = ar -r DFLAGS = -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK \ -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \ - -D__MAX_CONTR=4 -D__LIBVORI -D__ELPA + -D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"} CFLAGS = -fopenmp FCFLAGS = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \ -ftree-vectorize -funroll-loops -msse2 \ -std=f2008 \ -fopenmp -ftree-vectorize -funroll-loops \ -I${libxc}/include -I${libxsmm}/include \ - -I${libint}/include $(pkg-config --variable=fcflags elpa) + -I${libint}/include ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"} LIBS = -lfftw3 -lfftw3_threads \ -lscalapack -lblas -llapack \ -lxcf03 -lxc -lxsmmf -lxsmm -lsymspg \ -lint2 -lstdc++ -lvori \ -lgomp -lpthread -lm \ - -fopenmp $(pkg-config --libs elpa) + -fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} LDFLAGS = \$(FCFLAGS) \$(LIBS) EOF ''; |