diff --git a/packages/sda/package.py b/packages/sda/package.py new file mode 100644 index 0000000000000000000000000000000000000000..f098a4d3943d460e5d7cbc81dc24e9508675c639 --- /dev/null +++ b/packages/sda/package.py @@ -0,0 +1,54 @@ +# 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']