diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/bigdft-futile/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/bigdft-futile/package.py | 54 |
1 files changed, 37 insertions, 17 deletions
diff --git a/var/spack/repos/builtin/packages/bigdft-futile/package.py b/var/spack/repos/builtin/packages/bigdft-futile/package.py index 3bce94cd52..99bf739a1d 100644 --- a/var/spack/repos/builtin/packages/bigdft-futile/package.py +++ b/var/spack/repos/builtin/packages/bigdft-futile/package.py @@ -18,12 +18,22 @@ class BigdftFutile(AutotoolsPackage, CudaPackage): git = "https://gitlab.com/l_sim/bigdft-suite.git" version("develop", branch="devel") + version("1.9.5", sha256="5fe51e92bb746569207295feebbcd154ce4f1b364a3981bace75c45e983b2741") + version("1.9.4", sha256="fa22115e6353e553d2277bf054eb73a4710e92dfeb1ed9c5bf245337187f393d") + version("1.9.3", sha256="f5f3da95d7552219f94366b4d2a524b2beac988fb2921673a65a128f9a8f0489") version("1.9.2", sha256="dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f") version("1.9.1", sha256="3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41") version("1.9.0", sha256="4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8") + depends_on("c", type="build") # generated + depends_on("cxx", type="build") # generated + depends_on("fortran", type="build") # generated + variant("mpi", default=True, description="Enable MPI support") variant("openmp", default=True, description="Enable OpenMP support") + variant( + "shared", default=True, description="Build shared libraries" + ) # Not default in bigdft, but is typically the default expectation depends_on("autoconf", type="build") depends_on("automake", type="build") @@ -39,6 +49,14 @@ class BigdftFutile(AutotoolsPackage, CudaPackage): configure_directory = "futile" + # missing MPI_BOTTOM in fake mpif.h (generated when compiling without MPI support) + # similar issue (maybe others) also in 1.9.4 but this patch does not work for 1.9.4 + patch( + "https://gitlab.com/l_sim/bigdft-suite/-/commit/ec7419011fa9fd815de77bfca8642973091fb64b.diff", + sha256="66c493e37fe7f7f9800ae7f49bb0172a5b2372a2ce0ee4c3bcb7ff5c59a3925c", + when="@1.9.5~mpi", + ) + def configure_args(self): spec = self.spec prefix = self.prefix @@ -46,39 +64,41 @@ class BigdftFutile(AutotoolsPackage, CudaPackage): linalg = [spec["blas"].libs.ld_flags, spec["lapack"].libs.ld_flags] python_version = spec["python"].version.up_to(2) - pyyaml = join_path(spec["py-pyyaml"].prefix.lib, "python{0}".format(python_version)) + pyyaml = join_path(spec["py-pyyaml"].prefix.lib, f"python{python_version}") openmp_flag = [] - if "+openmp" in spec: + if spec.satisfies("+openmp"): openmp_flag.append(self.compiler.openmp_flag) args = [ - "FCFLAGS=%s" % " ".join(openmp_flag), - "--with-ext-linalg=%s" % " ".join(linalg), - "--with-yaml-path=%s" % spec["libyaml"].prefix, - "--with-pyyaml-path=%s" % pyyaml, - "--prefix=%s" % prefix, + f"FCFLAGS={' '.join(openmp_flag)}", + f"--with-ext-linalg={' '.join(linalg)}", + f"--with-yaml-path={spec['libyaml'].prefix}", + f"--with-pyyaml-path={pyyaml}", + f"--prefix={prefix}", ] + if spec.satisfies("+shared"): + args.append("--enable-dynamic-libraries") - if "+openmp" in spec: + if spec.satisfies("+openmp"): args.append("--with-openmp") else: args.append("--without-openmp") - if "+mpi" in spec: - args.append("CC=%s" % spec["mpi"].mpicc) - args.append("CXX=%s" % spec["mpi"].mpicxx) - args.append("FC=%s" % spec["mpi"].mpifc) - args.append("F90=%s" % spec["mpi"].mpifc) - args.append("F77=%s" % spec["mpi"].mpif77) + if spec.satisfies("+mpi"): + args.append(f"CC={spec['mpi'].mpicc}") + args.append(f"CXX={spec['mpi'].mpicxx}") + args.append(f"FC={spec['mpi'].mpifc}") + args.append(f"F90={spec['mpi'].mpifc}") + args.append(f"F77={spec['mpi'].mpif77}") else: args.append("--disable-mpi") - if "+cuda" in spec: + if spec.satisfies("+cuda"): args.append("--enable-opencl") - args.append("--with-ocl-path=%s" % spec["cuda"].prefix) + args.append(f"--with-ocl-path={spec['cuda'].prefix}") args.append("--enable-cuda-gpu") - args.append("--with-cuda-path=%s" % spec["cuda"].prefix) + args.append(f"--with-cuda-path={spec['cuda'].prefix}") return args |