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Delete PySCF-2.0.1-intel-2020b.eb.broken

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Jakub Kropáček 2022-04-19 08:54:01 +02:00
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commit 7183d127f5
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# has a problem with iimpi, doesn't work
# IT4Innovations
# JK 2022
easyblock = 'CMakeMakeCp'
name = 'PySCF'
version = '2.0.1'
homepage = 'http://www.pyscf.org'
description = "PySCF is an open-source collection of electronic structure modules powered by Python."
toolchain = {'name': 'intel', 'version': '2020b'}
source_urls = ['https://github.com/pyscf/pyscf/archive/']
sources = ['v%(version)s.tar.gz']
checksums = ['6a152860787351aae52dc1ef2399bd9564fa314dca070312cfc0f2c3fc7412cf']
builddependencies = [('CMake', '3.20.1')]
dependencies = [
('Python', '3.8.6'),
('SciPy-bundle', '2020.11'), # for numpy, scipy
('h5py', '3.1.0'),
('libcint', '4.4.0'),
('libxc', '4.3.4'),
('XCFun', '2.1.1'),
]
start_dir = 'pyscf/lib'
separate_build_dir = True
configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF"
prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && "
files_to_copy = ['pyscf']
sanity_check_paths = {
'files': ['pyscf/__init__.py'],
'dirs': ['pyscf/data', 'pyscf/lib'],
}
sanity_check_commands = ["python -c 'import pyscf'"]
modextrapaths = {'PYTHONPATH': ''}
moduleclass = 'chem'