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Merge pull request #16394 from guacke/20221012162433_new_pr_PyMOL250
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{vis}[foss/2020b] PyMOL v2.5.0 w/ Python 3.8.6
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casparvl authored Oct 18, 2022
2 parents 576a32b + fa0336c commit b946968
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55 changes: 55 additions & 0 deletions easybuild/easyconfigs/p/PyMOL/PyMOL-2.5.0-foss-2020b.eb
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easyblock = 'PythonBundle'

name = 'PyMOL'
version = '2.5.0'

homepage = 'https://github.com/schrodinger/pymol-open-source'
description = """
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!
"""

dependencies = [
('Python', '3.8.6'),
('SciPy-bundle', '2020.11'),
('PyQt5', '5.15.1'),
('glew', '2.1.0'),
('libpng', '1.6.37'),
('libxml2', '2.9.10'),
('freetype', '2.10.3'),
('GLM', '0.9.9.8'),
('netCDF', '4.7.4'),
('Tkinter', '%(pyver)s'),
]

toolchain = {'name': 'foss', 'version': '2020b'}

use_pip = False
sanity_pip_check = True

exts_list = [
('Pmw', '2.0.1', {
'modulename': 'Pmw',
'source_tmpl': '8bedfc8747e7757c1048bc5e11899d1163717a43.zip',
'source_urls': ['https://github.com/schrodinger/pmw-patched/archive/'],
'checksums': ['db1ab4ee1020023ad814bb24c74f6361fb72e1011871911f7d37bb6ecf6c79ed'],
}),
(name, version, {
'buildopts': '--use-msgpackc=no',
'installopts': '--use-msgpackc=no',
'source_tmpl': 'v%(version)s.tar.gz',
'source_urls': ["https://github.com/schrodinger/pymol-open-source/archive/refs/tags/"],
'checksums': ['aa828bf5719bd9a14510118a93182a6e0cadc03a574ba1e327e1e9780a0e80b3'],
}),
]

modextravars = {'PYMOL_PATH': 'lib/python%(pyshortver)s/site-packages/pymol/pymol_path'}

sanity_check_paths = {
'files': ['bin/pymol'],
'dirs': ['bin', 'lib'],
}

moduleclass = 'vis'

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