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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
40 lines
1.1 KiB
Plaintext
40 lines
1.1 KiB
Plaintext
easyblock = 'CMakeMake'
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name = 'libcint'
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version = '4.4.0'
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homepage = 'https://github.com/sunqm/libcint'
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description = """libcint is an open source library for analytical Gaussian integrals."""
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toolchain = {'name': 'intel', 'version': '2020b'}
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source_urls = ['https://github.com/sunqm/libcint/archive/']
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sources = ['v%(version)s.tar.gz']
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patches = ['%(name)s-%(version)s_remove_pyscftest.patch']
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checksums = [
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'39a831e9131395e7ac312608981495aed3e44d0511b0700b2a1fb163b32c89c1', # v4.4.0.tar.gz
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'6449297a6aee30fef3d6a268aa892dea8dd5c3ca9669a50ae694ab9bcf17842d', # libcint-4.4.0_remove_pyscftest.patch
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]
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builddependencies = [
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('CMake', '3.20.1'),
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# Python with numpy only required for 'make test'
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.11'),
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]
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separate_build_dir = False # Must use the same directory for tests
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configopts = '-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on'
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buildopts = "VERBOSE=1"
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runtest = 'test '
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sanity_check_paths = {
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'files': ['include/cint.h', 'lib/libcint.%s' % SHLIB_EXT],
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'dirs': [],
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}
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moduleclass = 'chem'
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