diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 14 |
1 files changed, 12 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 306cb55813..0a590013b1 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -188,9 +188,10 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage): with when("+libint"): depends_on("pkgconfig", type="build", when="@7.0:") for lmax in HFX_LMAX_RANGE: + depends_on(f"libint@2.6.0:+fortran tune=cp2k-lmax-{lmax}", when=f"@7.0: lmax={lmax}") + # AOCC only works with libint@2.6.0 depends_on( - "libint@2.6.0:+fortran tune=cp2k-lmax-{0}".format(lmax), - when="@7.0: lmax={0}".format(lmax), + f"libint@=2.6.0+fortran tune=cp2k-lmax-{lmax}", when=f"@7.0: lmax={lmax} %aocc" ) with when("+libxc"): @@ -305,6 +306,9 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage): depends_on("hipblas") depends_on("hipfft") + # The CMake build system and AOCC are not compatible as of AOCC 5 + requires("build_system=makefile", when="%aocc") + # CP2K needs compiler specific compilation flags, e.g. optflags conflicts("%apple-clang") conflicts("%clang") @@ -827,6 +831,12 @@ class MakefileBuilder(makefile.MakefileBuilder): if spec.satisfies("%intel"): mkf.write(fflags("LDFLAGS_C", ldflags + ["-nofor-main"])) + if spec.satisfies("%aocc@5:"): + # ensure C based applications can be build properly + mkf.write(fflags("LDFLAGS_C", ldflags + ["-fno-fortran-main"])) + # This flag is required for the correct runtime behaviour of the code with aocc@5.0 + mkf.write(fflags("FCFLAGS", fcflags + ["-mllvm -enable-newgvn=true"])) + mkf.write("# CP2K-specific flags\n\n") mkf.write("GPUVER = {0}\n".format(gpuver)) mkf.write("DATA_DIR = {0}\n".format(prefix.share.data)) |