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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 PyPymol(PythonPackage):
"""PyMOL is a Python-enhanced molecular graphics tool. It excels at 3D
visualization of proteins, small molecules, density, surfaces, and
trajectories. It also includes molecular editing, ray tracing, and
movies. Open Source PyMOL is free to everyone!"""
homepage = "https://pymol.org"
url = "https://github.com/schrodinger/pymol-open-source/archive/v2.4.0.tar.gz"
version('2.5.0', sha256='aa828bf5719bd9a14510118a93182a6e0cadc03a574ba1e327e1e9780a0e80b3')
version('2.4.0', sha256='5ede4ce2e8f53713c5ee64f5905b2d29bf01e4391da7e536ce8909d6b9116581')
version('2.3.0', sha256='62aa21fafd1db805c876f89466e47513809f8198395e1f00a5f5cc40d6f40ed0')
depends_on('python+tkinter@2.7:', type=('build', 'run'), when='@2.3.0:2.4.0')
depends_on('python+tkinter@3.6:', type=('build', 'run'), when='@2.5.0:')
# pip silently replaces distutils with setuptools
depends_on('py-setuptools', type='build')
depends_on('gl')
depends_on('glew')
depends_on('libpng')
depends_on('freetype')
depends_on('glm')
depends_on('libmmtf-cpp')
depends_on('msgpack-c@2.1.5:')
depends_on('netcdf-cxx4')
depends_on('libxml2')
depends_on('py-pmw-patched', type=('build', 'run'))
depends_on('py-pyqt5', type=('build', 'run'))
depends_on('py-pmw', type=('build', 'run'))
depends_on('libmmtf-cpp', type=('build', 'run', 'link'))
depends_on('msgpack-c', type=('build', 'run'))
depends_on('libpng', type=('build', 'run'))
depends_on('py-numpy', type=('build', 'run'))
def install_options(self, spec, prefix):
return ['--no-launcher']
@run_after('install')
def install_launcher(self):
binpath = self.prefix.bin
mkdirp(self.prefix.bin)
fname = join_path(binpath, 'pymol')
script = join_path(python_platlib, 'pymol', '__init__.py')
shebang = '#!/bin/sh\n'
fdata = 'exec {0} {1} \"$@\"'.format(self.spec['python'].command,
script)
with open(fname, 'w') as new:
new.write(shebang + fdata)
set_executable(fname)
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