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Commit 8bc53eb2 authored by Lorenz Thielbeer's avatar Lorenz Thielbeer
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sda now compiles with gcc10

parent 029c302d
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3 merge requests!109create new experimental release,!108create new experimental release,!81Introduction of apbs, py-pdb2pqr and sda
# Copyright 2013-2022 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 Sda(MakefilePackage):
"""
SDA 7 can be used to carry out Brownian dynamics simulations of the diffusional association
in a continuum aqueous solvent of two solute molecules, e.g. proteins, or of a solute
molecule to an inorganic surface. SDA 7 can also be used to simulate the diffusion of
multiple proteins, in dilute or concentrated solutions, e.g., to study the effects of
macromolecular crowding.
"""
# Url for the package's homepage.
homepage = "https://mcm.h-its.org/sda/doc/doc_sda7/doc/doc_sda7/index.html"
url = "https://mcm.h-its.org/wiki/lib/exe/fetch.php?media=googlecolab:sda-7.3.3d.tgz"
# A list of GitHub accounts to notify when the package is updated.
maintainers = ['richtesn', 'thielblz']
# Versions and checksums.
version('7.3.3d', sha256='295ca0142532759a43375422a4ebc050e15b1c248e45493f5864765a9fe8076f')
# Dependencies.
depends_on('gcc@9.4.0:')
depends_on('python@3.8:', type=('build','run'))
conflicts('%intel')
build_directory = 'src'
build_jobs = 1
def edit(self, spec, prefix):
makefile = FileFilter('src/Makefile')
makefile.filter(r'gfortran', spack_fc)
makefile.filter(r'^\s*FC\s*=.*', 'FC = ' + spack_fc)
makefile.filter(r'^\s*CC_plus\s*=.*', 'CXX = ' + spack_cxx)
makefile.filter(r'\${CC_plus}', '${CXX}')
makefile.filter(r'^\s*CC_moins\s*=.*', 'CC = ' + spack_cc)
makefile.filter(r'\${CC_moins}', '${CC}')
@property
def install_targets(self):
<<<<<<< HEAD
build_directory = 'sda_flex-7.3.3d/src/'
=======
build_directory = 'sda_flex-7.3.3c/src/'
>>>>>>> 0297e2477c83d95fca5463162fdda75addf16a62
targets = ['init libsda sda_flex tools auxi clust test_module']
return ['prefix={0}'.format(self.prefix), 'install']
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