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easyblock = 'CMakeMake' | ||
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name = 'CPPE' | ||
version = '0.3.2' | ||
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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 = ['962389811b11e20ffb0570fe458f0a36c4c1ef09a3ce0a0ae50d132812cd85b1'] | ||
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builddependencies = [ | ||
('CMake', '3.26.3'), | ||
('pybind11', '2.11.1'), | ||
('Ninja', '1.11.1'), | ||
] | ||
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dependencies = [ | ||
('Python', '3.11.3'), | ||
('Python-bundle-PyPI', '2023.06'), | ||
('Eigen', '3.4.0'), | ||
] | ||
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exts_defaultclass = 'PythonPackage' | ||
exts_default_options = { | ||
'source_urls': [PYPI_SOURCE], | ||
'download_dep_fail': True, | ||
'use_pip': True, | ||
'sanity_pip_check': True, | ||
} | ||
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exts_list = [ | ||
('scikit_build_core', '0.10.7', { | ||
'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': ['lib/libcppe.%s' % SHLIB_EXT], | ||
'dirs': ['include/cppe', 'lib/python%(pyshortver)s/site-packages', 'share/cmake'], | ||
} | ||
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modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} | ||
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moduleclass = 'chem' | ||
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# TODO | ||
# == 2024-10-16 19:02:25,595 build_log.py:171 ERROR EasyBuild crashed with an error (at easybuild/easybuild-framework/easybuild/base/exceptions.py:126 in __init__): cmd " /apps/gent/RHEL8/cascadelake-ib/software/Python/3.11.3-GCCcore-12.3.0/bin/python -m pip install --prefix=/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/CPPE/0.3.2-GCC-12.3.0 --no-deps --ignore-installed --no-index --no-build-isolation ." exited with exit code 1 and output: | ||
# Processing /tmp/vsc45304/easybuild/build/CPPE/0.3.2/GCC-12.3.0/cppe/cppe-0.3.2 | ||
# Preparing metadata (pyproject.toml): started | ||
# Preparing metadata (pyproject.toml): finished with status 'error' | ||
# error: subprocess-exited-with-error | ||
# | ||
# Preparing metadata (pyproject.toml) did not run successfully. | ||
# exit code: 1 | ||
# > [8 lines of output] | ||
# running dist_info | ||
# creating /tmp/vsc45304/eb-npxl9ndk/pip-modern-metadata-ggcf89yg/cppe.egg-info | ||
# writing /tmp/vsc45304/eb-npxl9ndk/pip-modern-metadata-ggcf89yg/cppe.egg-info/PKG-INFO | ||
# writing dependency_links to /tmp/vsc45304/eb-npxl9ndk/pip-modern-metadata-ggcf89yg/cppe.egg-info/dependency_links.txt | ||
# writing requirements to /tmp/vsc45304/eb-npxl9ndk/pip-modern-metadata-ggcf89yg/cppe.egg-info/requires.txt | ||
# writing top-level names to /tmp/vsc45304/eb-npxl9ndk/pip-modern-metadata-ggcf89yg/cppe.egg-info/top_level.txt | ||
# writing manifest file '/tmp/vsc45304/eb-npxl9ndk/pip-modern-metadata-ggcf89yg/cppe.egg-info/SOURCES.txt' | ||
# error: package directory 'cppe/python_iface' does not exist | ||
# [end of output] | ||
# | ||
# note: This error originates from a subprocess, and is likely not a problem with pip. | ||
# error: metadata-generation-failed | ||
# | ||
# Encountered error while generating package metadata. | ||
# > See above for output. | ||
# | ||
# note: This is an issue with the package mentioned above, not pip. | ||
# hint: See above for details. | ||
# (at easybuild/easybuild-framework/easybuild/tools/run.py:695 in parse_cmd_output) |
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