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| -rw-r--r-- | var/spack/repos/builtin/packages/libvdwxc/package.py | 53 |
1 files changed, 53 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/libvdwxc/package.py b/var/spack/repos/builtin/packages/libvdwxc/package.py new file mode 100644 index 0000000000..aece4ec0bc --- /dev/null +++ b/var/spack/repos/builtin/packages/libvdwxc/package.py @@ -0,0 +1,53 @@ +# Copyright 2013-2019 Lawrence Livermore National Security, LLC and other +# Spack Project Developers. See the top-level COPYRIGHT file for details. +# +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + + +from spack import * + + +class Libvdwxc(AutotoolsPackage): + """Portable C library of density functionals with van der Waals + interactions for density functional theory""" + + homepage = "https://libvdwxc.gitlab.io/libvdwxc/" + url = "https://launchpad.net/libvdwxc/stable/0.4.0/+download/libvdwxc-0.4.0.tar.gz" + + version("0.4.0", "68196798d69d593b62ea9f482468db66") + + variant("mpi", default=True, description="Enable MPI support") + variant("pfft", default=False, description="Enable support for PFFT") + + depends_on("fftw@3:", when="~mpi") + depends_on("mpi@2:", when="+mpi") + depends_on("fftw@3:+mpi", when="+mpi") + depends_on("pfft", when="+pfft") + + # pfft needs MPI + conflicts("~mpi", "+pfft") + + def configure_args(self): + spec = self.spec + + args = [ + "--{0}-pfft".format( + "with" if self.spec.satisfies("+pfft") else "without" + ), + "MPICC=", # make sure both variables are always unset + "MPIFC=", # otherwise the configure scripts complains + ] + + if spec.satisfies("+mpi"): + # work around b0rken MPI detection: the MPI detection tests are + # run with CC instead of MPICC, triggering an error. So, setting + # CC/FC to the MPI compiler wrappers. + args += [ + "--with-mpi", + "CC={0}".format(spec["mpi"].mpicc), + "FC={0}".format(spec["mpi"].mpifc), + ] + else: + args += ["--without-mpi"] + + return args |