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# Copyright 2013-2023 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.package 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", "link", "run"), when="@2.3.0:2.4.0")
depends_on("python+tkinter@3.6:", type=("build", "link", "run"), when="@2.5.0:")
# in newer pip versions --install-option does not exist
depends_on("py-pip@:23.0", 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", "link", "run"))
depends_on("py-msgpack", type=("build", "run"))
def install_options(self, spec, prefix):
return ["--no-launcher"]
def install(self, spec, prefix):
# Note: pymol monkeypatches distutils which breaks pip install, use deprecated
# `python setup.py install` and distutils instead of `pip install` and
# setuptools. See: https://github.com/schrodinger/pymol-open-source/issues/217
python("setup.py", "install", "--prefix=" + prefix, *self.install_options(spec, prefix))
@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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