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https://code.it4i.cz/sccs/easyconfigs-it4i.git
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9c76d3e5a8
new file: p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb new file: p/PySCF/PySCF-2.8.0-foss-2023a.eb modified: q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb
56 lines
1.5 KiB
Plaintext
56 lines
1.5 KiB
Plaintext
# IT4Innovations
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# PH 2025
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easyblock = 'CMakeMakeCp'
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name = 'PySCF'
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version = '2.8.0'
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homepage = 'http://www.pyscf.org'
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description = "PySCF is an open-source collection of electronic structure modules powered by Python."
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toolchain = {'name': 'foss', 'version': '2023a'}
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source_urls = ['https://github.com/pyscf/pyscf/archive/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['f53ea72b25f64cc7a3345b6f1b6e3a30c1cbf550252324731a2192dafe891149']
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builddependencies = [('CMake', '3.26.3')]
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dependencies = [
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('Python', '3.11.3'),
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('SciPy-bundle', '2023.07'), # for numpy, scipy
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('h5py', '3.9.0'),
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('libcint', '5.4.0'),
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('libxc', '6.2.2'),
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('XCFun', '2.1.1'),
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]
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exts_defaultclass = 'PythonPackage'
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exts_default_options = {
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'modulename': 'pyscf.%(name)s',
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'source_urls': ['https://github.com/pyscf/%(name)s/archive/'],
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'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
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}
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start_dir = 'pyscf/lib'
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separate_build_dir = True
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configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF"
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prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && "
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_py_site_packages = 'lib/python%(pyshortver)s/site-packages'
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files_to_copy = [(['pyscf'], _py_site_packages)]
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sanity_check_paths = {
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'files': [_py_site_packages + '/pyscf/__init__.py'],
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'dirs': [_py_site_packages + d for d in ['/pyscf/data', '/pyscf/lib']],
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}
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sanity_check_commands = ["python -c 'import pyscf'"]
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modextrapaths = {'PYTHONPATH': ''}
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moduleclass = 'chem' |