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new file: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb new file: h/HDF5/HDF5-1.10.6-OAMD-2021a-parallel.eb new file: h/h5py/h5py-3.1.0-intel-2020b.eb modified: m/MATLAB/MATLAB-2021a.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.9-CUDA-11.4.1-v2.eb new file: q/QMCPACK/QMCPACK-3.11.0-AOCC-3.1.0-OpenMPI-4.1.1-Python-3.8.6.eb new file: s/SciPy-bundle/SciPy-bundle-2020.11-AOCC-3.1.0.eb new file: s/Szip/Szip-2.1.1-OAMD-2021a.eb new file: z/zlib/zlib-1.2.11-OAMD-2021a.eb
71 lines
2.4 KiB
Plaintext
71 lines
2.4 KiB
Plaintext
# IT4Innovations
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# LK 2021
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easyblock = 'PythonBundle'
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name = 'SciPy-bundle'
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version = '2020.11-AOCC-3.1.0'
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homepage = 'https://python.org/'
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description = "Bundle of Python packages for scientific software"
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toolchain = {'name': 'OAMD', 'version': '2021a'}
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toolchainopts = {'pic': True, 'lowopt': True}
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builddependencies = [('hypothesis', '5.41.2', '', ('GCCcore', '10.2.0'))]
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dependencies = [
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('Python', '3.8.6', '', ('GCCcore', '10.2.0')),
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('pybind11', '2.6.0', '', ('GCCcore', '10.2.0')), # required by scipy
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]
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use_pip = True
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preconfigopts = [ 'export MKL_DEBUG_CPU_TYPE=5 && ']
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exts_default_options = {'source_urls': [PYPI_SOURCE]}
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# order is important!
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exts_list = [
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('numpy', '1.19.4', {
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'source_tmpl': '%(name)s-%(version)s.zip',
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'patches': [
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'numpy-1.18.2-mkl.patch',
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'numpy-1.19.4_disable-broken-test.patch',
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],
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'checksums': [
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'141ec3a3300ab89c7f2b0775289954d193cc8edb621ea05f99db9cb181530512', # numpy-1.19.4.zip
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'ea25ad5c0148c1398d282f0424e642fb9815a1a80f4512659b018e2adc378bcf', # numpy-1.18.2-mkl.patch
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#numpy-1.19.4_disable-broken-test.patch
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'9cc8bbd106ecba603254536101f53fdc200e81d43ca4800b5a84be9b645e9320',
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],
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}),
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('scipy', '1.5.4', {
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'checksums': ['4a453d5e5689de62e5d38edf40af3f17560bfd63c9c5bd228c18c1f99afa155b'],
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}),
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('mpi4py', '3.0.3', {
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'checksums': ['012d716c8b9ed1e513fcc4b18e5af16a8791f51e6d1716baccf988ad355c5a1f'],
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}),
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('numexpr', '2.7.1', {
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'checksums': ['b0d239d9827e1bcee08344fd05835823bc60aff97232e35a928214d03ff802b1'],
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}),
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('Bottleneck', '1.3.2', {
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'checksums': ['20179f0b66359792ea283b69aa16366419132f3b6cf3adadc0c48e2e8118e573'],
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}),
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('pandas', '1.1.4', {
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'checksums': ['a979d0404b135c63954dea79e6246c45dd45371a88631cdbb4877d844e6de3b6'],
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# strip out use of -Werror to avoid failing compilation due to Intel compiler warning
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'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """,
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}),
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('mpmath', '1.1.0', {
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'checksums': ['fc17abe05fbab3382b61a123c398508183406fa132e0223874578e20946499f6'],
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}),
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('deap', '1.3.1', {
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'checksums': ['11f54493ceb54aae10dde676577ef59fc52d52f82729d5a12c90b0813c857a2f'],
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}),
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]
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sanity_pip_check = True
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moduleclass = 'lang'
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