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{chem}[GCC/12.3.0] CPPE v0.3.3a0 #21647
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PetrKralCZ
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easybuilders:develop
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PetrKralCZ:20241015110115_new_pr_CPPE033a0
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Original file line number | Diff line number | Diff line change |
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easyblock = 'CMakeMake' | ||
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name = 'CPPE' | ||
version = '0.3.3a0' | ||
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homepage = 'https://github.com/maxscheurer/cppe' | ||
description = """CPPE is an open-source, light-weight C++ and Python library for Polarizable | ||
Embedding (PE)1,2 calculations. It provides an easy-to-use API to implement PE | ||
for ground-state self-consistent field (SCF) calculations and post-SCF methods. | ||
A convenient Python interface is also available.""" | ||
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toolchain = {'name': 'GCC', 'version': '12.3.0'} | ||
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source_urls = ['https://github.com/maxscheurer/cppe/archive/'] | ||
sources = ['v%(version)s.tar.gz'] | ||
checksums = ['6dc3f863b5b7ffd1c049bf06e5d148bfdd08fc1c1aa2f5a506f211022628e2c3'] | ||
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builddependencies = [ | ||
('CMake', '3.26.3'), | ||
('pybind11', '2.11.1'), | ||
There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. This may need to be a runtime dependency, see also #21564 (I need to verify whether that actually makes sense) |
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('Ninja', '1.11.1'), | ||
] | ||
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dependencies = [ | ||
('Python', '3.11.3'), | ||
('Python-bundle-PyPI', '2023.06'), | ||
] | ||
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exts_defaultclass = 'PythonPackage' | ||
exts_default_options = { | ||
'download_dep_fail': True, | ||
'use_pip': True, | ||
} | ||
exts_list = [ | ||
('scikit_build_core', '0.10.7', { | ||
'source_urls': [PYPI_SOURCE], | ||
'source_tmpl': SOURCE_PY3_WHL, | ||
'checksums': ['5e13ab7ca7c3c6dd019607c3a6f53cba67dade8757c4c4f75b459e2f90e4dbc3'], | ||
}), | ||
('cppe', version, { | ||
'source_urls': ['https://github.com/maxscheurer/cppe/archive/'], | ||
'source_tmpl': 'v%(version)s.tar.gz', | ||
'checksums': checksums | ||
}), | ||
] | ||
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modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} | ||
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sanity_check_paths = { | ||
'files': [], | ||
'dirs': ['lib/python%(pyshortver)s/site-packages'], | ||
} | ||
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moduleclass = 'chem' |
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@PetrKralCZ This is a pre-release, I'm not sure it's wise to use this already...
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I also have a
0.3.1
version ready. Should I open PR for that one?