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7603c1f655
new file: p/PySCF/PySCF-2.8.0-foss-2023b.eb new file: x/XCFun/XCFun-2.1.1-GCCcore-13.2.0.eb
48 lines
1.1 KiB
Plaintext
48 lines
1.1 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': '2023b'}
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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', '3.27.6')]
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dependencies = [
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('Python', '3.11.5'),
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('SciPy-bundle', '2023.11'), # for numpy, scipy
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('h5py', '3.11.0'),
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('libcint', '5.5.0'),
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('libxc', '6.2.2'),
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('XCFun', '2.1.1'),
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]
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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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files_to_copy = ['pyscf']
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sanity_check_paths = {
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'files': ['pyscf/__init__.py'],
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'dirs': ['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' |