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new file: i/impi/impi-2021.4.0-intel-compilers-2021.4.0.eb new file: m/mpi4py/mpi4py-3.1.3-foss-2021a-Python-3.9.5.eb new file: m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5.eb new file: m/mpi4pyscf/mpi4pyscf-0.3.1.tar.gz new file: p/Paraver/Paraver-4.10.0-foss-2021a.eb new file: p/PySCF/PySCF-2.0.1-foss-2021a.eb modified: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb.old new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021a.eb modified: r/R/R-4.1.0-foss-2021a.eb new file: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential.eb
49 lines
1.1 KiB
Plaintext
49 lines
1.1 KiB
Plaintext
# IT4Innovations
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# JK 2022
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easyblock = 'CMakeMakeCp'
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name = 'PySCF'
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version = '2.0.1'
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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': '2021a'}
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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 = ['6a152860787351aae52dc1ef2399bd9564fa314dca070312cfc0f2c3fc7412cf']
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builddependencies = [('CMake', '3.20.1')]
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dependencies = [
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('Python', '3.9.5'),
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('SciPy-bundle', '2021.05'), # for numpy, scipy
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('h5py', '3.2.1'),
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('libcint', '4.4.0'),
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('libxc', '5.1.5'),
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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'
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