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new file: b/BerkeleyGW/BerkeleyGW-2.1.0-intel-2020b-Python-3.8.6.eb new file: b/BerkeleyGW/BerkeleyGW-2.1.0_missing_file.patch new file: b/BerkeleyGW/BerkeleyGW-2.1.0_tests.patch new file: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6.eb new file: d/DFTB+/config.cmake-MANUAL-INSTALATION.patch new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-10.2.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2_fix-extras-syntax.patch new file: e/ELPA/ELPA-2019.11.001-intel-2020b.eb new file: h/HDF5/HDF5-1.10.6-iimpi-2020b.eb new file: h/h5py/h5py-2.10.0-intel-2020b-Python-3.8.6.eb new file: h/hypothesis/hypothesis-6.13.1-GCC-10.2.0.eb new file: i/impi/impi-2021.2.0-intel-compilers-2021.2.0.eb new file: i/intel-compilers/intel-compilers-2021.2.0.eb new file: n/Newton-X/Newton-X-2.2-B09-intel-2020b.eb new file: n/Newton-X/newton-x-2.2.patch new file: p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb new file: p/pybind11/pybind11-2.4.3-GCC-10.2.0-Python-3.8.6.eb new file: p/pybind11/pybind11-2.6.0-GCC-10.2.0-Python-3.8.6.eb new file: s/Schrodinger/Schrodinger_2021-2_Linux-x86_64.eb new file: s/SciPy-bundle/SciPy-bundle-2020.03-intel-2020b-Python-3.8.6.eb new file: s/SciPy-bundle/SciPy-bundle-2021.05-intel-2020b.eb
66 lines
2.1 KiB
Plaintext
66 lines
2.1 KiB
Plaintext
# IT4Innovations 2021
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# LK
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easyblock = 'PythonBundle'
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name = 'SciPy-bundle'
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version = '2021.05'
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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': 'intel', 'version': '2020b'}
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toolchainopts = {'pic': True, 'lowopt': True}
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builddependencies = [('hypothesis', '6.13.1', '', ('GCC', '10.2.0'))]
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dependencies = [
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('Python', '3.8.6'),
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('pybind11', '2.6.0'), # required by scipy
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]
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use_pip = True
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# order is important!
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exts_list = [
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('numpy', '1.20.3', {
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'sources': [SOURCE_ZIP],
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'patches': [
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'numpy-1.20.3_skip-ppc-long-complex-test.patch',
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'numpy-1.20.3_xfail-test-nan.patch',
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],
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'checksums': [
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'e55185e51b18d788e49fe8305fd73ef4470596b33fc2c1ceb304566b99c71a69', # numpy-1.20.3.zip
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# numpy-1.20.3_skip-ppc-long-complex-test.patch
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'2f9a12e3a352b39076db84a7622fc8f4796abd3cb7f97f71958a495e864659a4',
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'f0ce961f7d79551598e23050d92f46e827e300f6a7e5a6112e58efcc10385d4d', # numpy-1.20.3_xfail-test-nan.patch
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],
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}),
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('scipy', '1.6.3', {
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'checksums': ['a75b014d3294fce26852a9d04ea27b5671d86736beb34acdfc05859246260707'],
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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', '2.7.3', {
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'checksums': ['43616529f9b7d1afc83386f943dc66c4da5e052f00217ba7e3ad8dd1b5f3a825'],
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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', '1.2.4', {
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'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """,
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'checksums': ['649ecab692fade3cbfcf967ff936496b0cfba0af00a55dfaacd82bdda5cb2279'],
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}),
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('mpmath', '1.2.1', {
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'checksums': ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'],
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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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