From d083c172420aa48f4bd62617f01aef84b2c58f66 Mon Sep 17 00:00:00 2001
From: Roberto Di Remigio <robertodr@users.noreply.github.com>
Date: Fri, 28 Feb 2020 00:40:21 +0100
Subject: [PATCH] New package: XCFun (#15199)
---
.../repos/builtin/packages/xcfun/package.py | 37 +++++++++++++++++++
1 file changed, 37 insertions(+)
create mode 100644 var/spack/repos/builtin/packages/xcfun/package.py
diff --git a/var/spack/repos/builtin/packages/xcfun/package.py b/var/spack/repos/builtin/packages/xcfun/package.py
new file mode 100644
index 0000000000..a40234c643
--- /dev/null
+++ b/var/spack/repos/builtin/packages/xcfun/package.py
@@ -0,0 +1,37 @@
+# Copyright 2013-2020 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 Xcfun(CMakePackage):
+ """Exchange-Correlation functionals with arbitrary order derivatives."""
+
+ homepage = "https://github.com/dftlibs/xcfun"
+ url = "https://github.com/dftlibs/xcfun/archive/v2.0.0a4.tar.gz"
+
+ maintainers = ['robertodr', 'bast']
+
+ version('2.0.0a6',
+ sha256='a51086490890393439f98c5e3e4e1622908fe934bbc5063b1d4363cc4c15496d')
+
+ extends('python')
+ depends_on('cmake@3.11:', type='build')
+ depends_on('python@3:')
+ depends_on('py-pybind11')
+ depends_on('py-numpy')
+
+ def cmake_args(self):
+ spec = self.spec
+
+ args = [
+ "-DCMAKE_INSTALL_LIBDIR=lib",
+ "-DPYMOD_INSTALL_LIBDIR=/python{0}/site-packages".format(
+ spec["python"].version[:-1]),
+ "-DXCFUN_MAX_ORDER=8",
+ "-DXCFUN_PYTHON_INTERFACE=ON",
+ "-DPYTHON_EXECUTABLE={0}".format(spec['python'].command),
+ ]
+ return args
--
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