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| author | Roberto Di Remigio <robertodr@users.noreply.github.com> | 2020-02-28 00:40:21 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-02-27 15:40:21 -0800 |
| commit | d083c172420aa48f4bd62617f01aef84b2c58f66 (patch) | |
| tree | 9a68448a4238d7e3f4c84cc4a2856ddf38a6bcd8 | |
| parent | f580b340f8fa04a7f2e915e27857ff8dad39aa67 (diff) | |
| download | spack-d083c172420aa48f4bd62617f01aef84b2c58f66.tar.gz spack-d083c172420aa48f4bd62617f01aef84b2c58f66.tar.bz2 spack-d083c172420aa48f4bd62617f01aef84b2c58f66.tar.xz spack-d083c172420aa48f4bd62617f01aef84b2c58f66.zip | |
New package: XCFun (#15199)
| -rw-r--r-- | var/spack/repos/builtin/packages/xcfun/package.py | 37 |
1 files changed, 37 insertions, 0 deletions
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 |