103 lines
2.8 KiB
Python
103 lines
2.8 KiB
Python
# 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)
|
|
|
|
import inspect
|
|
import os.path
|
|
|
|
from spack import *
|
|
|
|
|
|
class Wannier90(MakefilePackage):
|
|
"""Wannier90 calculates maximally-localised Wannier functions (MLWFs).
|
|
|
|
Wannier90 is released under the GNU General Public License.
|
|
"""
|
|
homepage = 'http://wannier.org'
|
|
url = 'http://wannier.org/code/wannier90-2.0.1.tar.gz'
|
|
|
|
version('2.1.0', '07a81c002b41d6d0f97857e55c57d769')
|
|
version('2.0.1', '4edd742506eaba93317249d33261fb22')
|
|
|
|
depends_on('mpi')
|
|
depends_on('lapack')
|
|
depends_on('blas')
|
|
|
|
parallel = False
|
|
|
|
build_targets = [
|
|
'wannier', 'post', 'lib', 'w90chk2chk', 'w90vdw', 'w90pov'
|
|
]
|
|
|
|
@property
|
|
def makefile_name(self):
|
|
# Older versions use 'make.sys'
|
|
filename = 'make.sys'
|
|
|
|
# While newer search for 'make.inc'
|
|
if self.spec.satisfies('@2.1.0:'):
|
|
filename = 'make.inc'
|
|
|
|
abspath = join_path(self.stage.source_path, filename)
|
|
return abspath
|
|
|
|
def edit(self, spec, prefix):
|
|
|
|
lapack = self.spec['lapack'].libs
|
|
blas = self.spec['blas'].libs
|
|
substitutions = {
|
|
'@F90': spack_fc,
|
|
'@MPIF90': self.spec['mpi'].mpifc,
|
|
'@LIBS': (lapack + blas).joined()
|
|
}
|
|
|
|
template = join_path(
|
|
os.path.dirname(inspect.getmodule(self).__file__),
|
|
'make.sys'
|
|
)
|
|
|
|
copy(template, self.makefile_name)
|
|
for key, value in substitutions.items():
|
|
filter_file(key, value, self.makefile_name)
|
|
|
|
def install(self, spec, prefix):
|
|
|
|
mkdirp(self.prefix.bin)
|
|
mkdirp(self.prefix.lib)
|
|
|
|
install(
|
|
join_path(self.stage.source_path, 'wannier90.x'),
|
|
join_path(self.prefix.bin, 'wannier90.x')
|
|
)
|
|
|
|
install(
|
|
join_path(self.stage.source_path, 'postw90.x'),
|
|
join_path(self.prefix.bin, 'postw90.x')
|
|
)
|
|
|
|
install(
|
|
join_path(self.stage.source_path, 'libwannier.a'),
|
|
join_path(self.prefix.lib, 'libwannier.a')
|
|
)
|
|
|
|
install(
|
|
join_path(self.stage.source_path, 'w90chk2chk.x'),
|
|
join_path(self.prefix.bin, 'w90chk2chk.x')
|
|
)
|
|
|
|
install(
|
|
join_path(self.stage.source_path, 'utility', 'w90vdw', 'w90vdw.x'),
|
|
join_path(self.prefix.bin, 'w90vdw.x')
|
|
)
|
|
|
|
install(
|
|
join_path(self.stage.source_path, 'utility', 'w90pov', 'w90pov'),
|
|
join_path(self.prefix.bin, 'w90pov')
|
|
)
|
|
|
|
install_tree(
|
|
join_path(self.stage.source_path, 'pseudo'),
|
|
join_path(self.prefix.bin, 'pseudo')
|
|
)
|