cp2k : added dependencies (#1724)
* wannier90 : added package (#24) * wannier90 : added package * cp2k : added dependency on wannier90 * elpa : updated package, added cp2k dependency (#26) Conflicts: var/spack/repos/builtin/packages/elpa/package.py
This commit is contained in:
Massimiliano Culpo
Todd Gamblin
parent
02307cf7ce
commit
3254d2f8f9
@ -53,13 +53,13 @@ class Cp2k(Package):
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depends_on('plumed+shared+mpi', when='+plumed+mpi')
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depends_on('plumed+shared~mpi', when='+plumed~mpi')
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depends_on('pexsi', when='+mpi')
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depends_on('wannier90', when='+mpi')
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depends_on('elpa', when='+mpi')
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# TODO : add dependency on libint
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# TODO : add dependency on libsmm, libxsmm
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# TODO : add dependency on elpa
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# TODO : add dependency on CUDA
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# TODO : add dependency on QUIP
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# TODO : add dependency on libwannier90
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parallel = False
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@ -109,7 +109,8 @@ def install(self, spec, prefix):
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# Add required macro
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cppflags.extend(['-D__PLUMED2'])
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libs.extend([
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join_path(self.spec['plumed'].prefix.lib, 'libplumed.so')
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join_path(self.spec['plumed'].prefix.lib,
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'libplumed.{0}'.format(dso_suffix))
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])
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mkf.write('CC = {0.compiler.cc}\n'.format(self))
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@ -143,15 +144,26 @@ def install(self, spec, prefix):
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if '+mpi' in self.spec:
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cppflags.extend([
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'-D__parallel',
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'-D__WANNIER90',
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'-D__ELPA3',
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'-D__SCALAPACK'
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])
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fcflags.extend([
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'-I' + join_path(
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spec['elpa'].prefix,
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'include',
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'elpa-{0}'.format(str(spec['elpa'].version)),
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'modules'
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),
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'-I' + join_path(spec['pexsi'].prefix, 'fortran')
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])
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ldflags.extend([
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'-L' + spec['scalapack'].prefix.lib
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])
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libs.extend([
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join_path(spec['elpa'].prefix.lib,
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'libelpa.{0}'.format(dso_suffix)),
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join_path(spec['wannier90'].prefix.lib, 'libwannier.a'),
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join_path(spec['pexsi'].prefix.lib, 'libpexsi.a'),
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join_path(spec['superlu-dist'].prefix.lib,
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'libsuperlu_dist.a'),
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@ -173,7 +185,8 @@ def install(self, spec, prefix):
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'-L' + spec['blas'].prefix.lib
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])
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libs.extend([
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join_path(spec['fftw'].prefix.lib, 'libfftw3.so'),
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join_path(spec['fftw'].prefix.lib,
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'libfftw3.{0}'.format(dso_suffix)),
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spec['lapack'].lapack_shared_lib,
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spec['blas'].blas_shared_lib
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])
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@ -34,8 +34,16 @@ class Elpa(Package):
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homepage = 'http://elpa.mpcdf.mpg.de/'
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url = 'http://elpa.mpcdf.mpg.de/elpa-2015.11.001.tar.gz'
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version('2015.11.001', 'de0f35b7ee7c971fd0dca35c900b87e6',
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url='http://elpa.mpcdf.mpg.de/elpa-2015.11.001.tar.gz')
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version(
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'2016.05.003',
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'88a9f3f3bfb63e16509dd1be089dcf2c',
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url='http://elpa.mpcdf.mpg.de/html/Releases/2016.05.003/elpa-2016.05.003.tar.gz'
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)
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version(
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'2015.11.001',
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'de0f35b7ee7c971fd0dca35c900b87e6',
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url='http://elpa.mpcdf.mpg.de/elpa-2015.11.001.tar.gz'
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)
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variant('openmp', default=False, description='Activates OpenMP support')
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@ -46,7 +54,12 @@ class Elpa(Package):
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def install(self, spec, prefix):
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options = ["--prefix=%s" % prefix]
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options = [
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'CC={0}'.format(self.spec['mpi'].mpicc),
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'FC={0}'.format(self.spec['mpi'].mpifc),
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'CXX={0}'.format(self.spec['mpi'].mpicxx),
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'--prefix={0}'.format(self.prefix)
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]
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if '+openmp' in spec:
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options.append("--enable-openmp")
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7
var/spack/repos/builtin/packages/wannier90/make.sys
Normal file
7
var/spack/repos/builtin/packages/wannier90/make.sys
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@ -0,0 +1,7 @@
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F90 = @F90
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COMMS=mpi
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MPIF90=@MPIF90
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FCOPTS=-O2 -fpic
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LDOPTS=-O2 -fpic
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LIBS = @LIBS
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117
var/spack/repos/builtin/packages/wannier90/package.py
Normal file
117
var/spack/repos/builtin/packages/wannier90/package.py
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@ -0,0 +1,117 @@
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##############################################################################
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# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/llnl/spack
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# Please also see the LICENSE file for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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import inspect
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import os.path
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import shutil
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from spack import *
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class Wannier90(Package):
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"""Wannier90 calculates maximally-localised Wannier functions (MLWFs).
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Wannier90 is released under the GNU General Public License.
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"""
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homepage = 'http://wannier.org'
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url = 'http://wannier.org/code/wannier90-2.0.1.tar.gz'
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version('2.0.1', '4edd742506eaba93317249d33261fb22')
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depends_on('mpi')
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depends_on('lapack')
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depends_on('blas')
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parallel = False
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def install(self, spec, prefix):
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substitutions = {
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'@F90': spack_fc,
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'@MPIF90': self.spec['mpi'].mpifc,
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'@LIBS': ' '.join([
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self.spec['lapack'].lapack_shared_lib,
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self.spec['lapack'].blas_shared_lib
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])
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}
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#######
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# TODO : this part is replicated in PEXSI
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# TODO : and may be a common pattern for Editable Makefiles
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# TODO : see #1186
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template = join_path(
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os.path.dirname(inspect.getmodule(self).__file__),
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'make.sys'
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)
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makefile = join_path(
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self.stage.source_path,
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'make.sys'
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)
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shutil.copy(template, makefile)
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for key, value in substitutions.items():
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filter_file(key, value, makefile)
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######
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make('wannier')
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mkdirp(self.prefix.bin)
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install(
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join_path(self.stage.source_path, 'wannier90.x'),
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join_path(self.prefix.bin, 'wannier90.x')
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)
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make('post')
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install(
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join_path(self.stage.source_path, 'postw90.x'),
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join_path(self.prefix.bin, 'postw90.x')
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)
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make('lib')
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mkdirp(self.prefix.lib)
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install(
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join_path(self.stage.source_path, 'libwannier.a'),
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join_path(self.prefix.lib, 'libwannier.a')
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)
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make('w90chk2chk')
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install(
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join_path(self.stage.source_path, 'w90chk2chk.x'),
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join_path(self.prefix.bin, 'w90chk2chk.x')
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)
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make('w90vdw')
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install(
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join_path(self.stage.source_path, 'utility', 'w90vdw', 'w90vdw.x'),
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join_path(self.prefix.bin, 'w90vdw.x')
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)
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make('w90pov')
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install(
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join_path(self.stage.source_path, 'utility', 'w90pov', 'w90pov'),
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join_path(self.prefix.bin, 'w90pov')
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)
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install_tree(
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join_path(self.stage.source_path, 'pseudo'),
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join_path(self.prefix.bin, 'pseudo')
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)
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