6a26322eb3
Most of these are perl packages that need to point to the meta docs site, and then a fair amount of http addresses that need to be https, and then the rest are usually documentation sites that no longer exist or were otherwise changes Signed-off-by: vsoch <vsoch@users.noreply.github.com> Co-authored-by: vsoch <vsoch@users.noreply.github.com>
50 lines
1.9 KiB
Python
50 lines
1.9 KiB
Python
# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import os
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class Openmm(CMakePackage, CudaPackage):
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"""A high performance toolkit for molecular simulation. Use it as
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a library, or as an application. We include extensive language
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bindings for Python, C, C++, and even Fortran. The code is open
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source and actively maintained on Github, licensed under MIT and
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LGPL. Part of the Omnia suite of tools for predictive biomolecular
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simulation. """
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homepage = "https://openmm.org/"
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url = "https://github.com/openmm/openmm/archive/7.4.1.tar.gz"
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version('7.5.0', sha256='516748b4f1ae936c4d70cc6401174fc9384244c65cd3aef27bc2c53eac6d6de5')
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version('7.4.1', sha256='e8102b68133e6dcf7fcf29bc76a11ea54f30af71d8a7705aec0aee957ebe3a6d')
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install_targets = ['install', 'PythonInstall']
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depends_on('python@2.7:', type=('build', 'run'))
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depends_on('cmake@3.1:', type='build')
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depends_on('doxygen', type='build')
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depends_on('swig', type='build')
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depends_on('fftw')
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depends_on('py-cython', type='build')
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depends_on('py-numpy', type=('build', 'run'))
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depends_on('cuda', when='+cuda', type=('build', 'link', 'run'))
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extends('python')
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def patch(self):
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install_string = "set(PYTHON_SETUP_COMMAND \"install " \
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"--prefix={0}\")".format(self.prefix)
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filter_file(r'set\(PYTHON_SETUP_COMMAND \"install.*',
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install_string,
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'wrappers/python/CMakeLists.txt')
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def setup_run_environment(self, env):
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spec = self.spec
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if '+cuda' in spec:
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env.set('OPENMM_CUDA_COMPILER',
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self.spec['cuda'].prefix.bin.nvcc)
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env.prepend_path('PATH',
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os.path.dirname(self.compiler.cc))
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