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new file: g/git-lfs/git-lfs-3.1.2.eb new file: h/h5py/h5py-3.2.1-intel-2021a.eb new file: l/libcint/libcint-4.4.0-intel-2020b.eb new file: m/mpi4py/mpi4py-3.1.3-foss-2020b-Python-3.8.6.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: o/obspy/obspy-1.3.0-fosscuda-2020b.eb new file: p/PROJ/PROJ-8.0.1-GCCcore-10.2.0.eb new file: p/PillowSIMD/Pillow-SIMD-7.1.2-GCCcore-10.2.0.eb new file: p/PySCF/PySCF-2.0.1-foss-2021a.eb new file: p/PySCF/PySCF-2.0.1-intel-2020b.eb.broken new file: p/pyproj/pyproj-3.0.1-GCCcore-10.2.0.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb.old new file: q/QMCPACK/QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken modified: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.13.0-intel-2021a-Python-3.9.5.eb new file: s/scikit-learn/scikit-learn-0.23.2-fosscuda-2020b.eb new file: t/TotalView/TotalView-2022.1.11.eb new file: t/torchaudio/torchaudio-0.10.0-fosscuda-2020b-Python-3.8.6-PyTorch-1.10.0.eb new file: t/torchvision/torchvision-0.11.3-fosscuda-2020b-PyTorch-1.10.0.eb new file: v/VASP/VASP-6.3.0-VTST-fix.patch new file: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential-march=znver3-karolina.eb new file: v/VASP/VASP-6.3.1-intel-2020b-mkl=sequential-vtst-karolina.eb deleted: q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb deleted: v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-march=znver3-karolina.eb
50 lines
1.1 KiB
Plaintext
50 lines
1.1 KiB
Plaintext
# has a problem with iimpi, doesn't work
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# 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': 'intel', 'version': '2020b'}
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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', '3.8.6'),
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('SciPy-bundle', '2020.11'), # for numpy, scipy
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('h5py', '3.1.0'),
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('libcint', '4.4.0'),
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('libxc', '4.3.4'),
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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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