packages/libvdwxc: initial commit, required for SIRIUS

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
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+++ b/var/spack/repos/builtin/packages/libvdwxc/package.py
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+# 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