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# 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 Dssp(AutotoolsPackage):
"""'mkdssp' utility. (dictionary of protein secondary structure)"""
homepage = "https://github.com/cmbi/dssp"
url = "https://github.com/cmbi/dssp/archive/3.1.4.tar.gz"
version('3.1.4', sha256='496282b4b5defc55d111190ab9f1b615a9574a2f090e7cf5444521c747b272d4')
version('2.3.0', sha256='4c95976d86dc64949cb0807fbd58c7bee5393df0001999405863dc90f05846c6')
depends_on('autoconf', type='build')
depends_on('automake', type='build')
depends_on('libtool', type='build')
depends_on('m4', type='build')
depends_on('boost@1.48:')
# pdb data download.
# 1ALK.pdb - PDB (protein data bank) : https://www.rcsb.org/
resource(
name="pdb_data",
url="https://files.rcsb.org/download/1ALK.pdb",
sha256="99f4cd7ab63b35d64eacc85dc1491af5a03a1a0a89f2c9aadfb705c591b4b6c9",
expand=False,
placement='pdb'
)
def configure_args(self):
args = [
"--with-boost=%s" % self.spec['boost'].prefix]
return args
@run_after('configure')
def edit(self):
makefile = FileFilter(join_path(self.stage.source_path, 'Makefile'))
makefile.filter('.*-Werror .*', ' -Wno-error \\')
@run_after('install')
def cache_test_sources(self):
"""Save off the pdb sources for stand-alone testing."""
self.cache_extra_test_sources('pdb')
def test(self):
"""Perform stand-alone/smoke test on installed package."""
pdb_path = join_path(self.test_suite.current_test_cache_dir, 'pdb')
self.run_test('mkdssp', options=['1ALK.pdb', '1alk.dssp'],
purpose='test: calculating structure for example',
installed=True,
work_dir=pdb_path)
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