blob: 430f3a4248700dbe897420b2b592fec68a642a60 (
plain) (
blame)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
|
# Copyright 2013-2018 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 Atompaw(Package):
"""A Projector Augmented Wave (PAW) code for generating
atom-centered functions.
Official website: http://pwpaw.wfu.edu
User's guide: ~/doc/atompaw-usersguide.pdf
"""
homepage = "http://users.wfu.edu/natalie/papers/pwpaw/man.html"
url = "http://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.0.0.13.tar.gz"
version('4.0.0.13', 'af4a042380356f6780183c4b325aad1d')
version('3.1.0.3', 'c996a277e11707887177f47bbb229aa6')
depends_on("lapack")
depends_on("blas")
# pin libxc version
depends_on("libxc@2.2.1")
def install(self, spec, prefix):
options = ['--prefix=%s' % prefix]
linalg = spec['lapack'].libs + spec['blas'].libs
options.extend([
"--with-linalg-libs=%s" % linalg.ld_flags,
"--enable-libxc",
"--with-libxc-incs=-I%s" % spec["libxc"].prefix.include,
"--with-libxc-libs=-L%s -lxcf90 -lxc" % spec["libxc"].prefix.lib,
])
configure(*options)
make(parallel=False) # parallel build fails
make("check")
make("install")
|