From 3b72d71d9c15cb18727eb9478ac0866472ad8d55 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Tiziano=20M=C3=BCller?= <tiziano.mueller@chem.uzh.ch>
Date: Tue, 23 Apr 2019 15:13:03 +0200
Subject: [PATCH] packages/libvdwxc: initial commit, required for SIRIUS
---
.../builtin/packages/libvdwxc/package.py | 53 +++++++++++++++++++
1 file changed, 53 insertions(+)
create mode 100644 var/spack/repos/builtin/packages/libvdwxc/package.py
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
--
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