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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
59 lines
1.8 KiB
Plaintext
59 lines
1.8 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 = '2020.03'
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versionsuffix = '-Python-3.8.6'
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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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dependencies = [
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('Python', '3.8.6'),
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('pybind11', '2.6.0', '-GCC-10.2.0-Python-3.8.6', True), # required by scipy
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]
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use_pip = True
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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', '1.18.3', {
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'patches': ['numpy-1.18.2-mkl.patch'],
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'source_tmpl': '%(name)s-%(version)s.zip',
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'checksums': [
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'e46e2384209c91996d5ec16744234d1c906ab79a701ce1a26155c9ec890b8dc8', # numpy-1.18.2.zip
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'ea25ad5c0148c1398d282f0424e642fb9815a1a80f4512659b018e2adc378bcf', # numpy-1.18.2-mkl.patch
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],
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}),
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('scipy', '1.4.1', {
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'patches': ['scipy-1.4.1-fix-pthread.patch'],
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'checksums': [
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'dee1bbf3a6c8f73b6b218cb28eed8dd13347ea2f87d572ce19b289d6fd3fbc59', # scipy-1.4.1.tar.gz
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'4e2162a93caddce63a1aa2dfb6c181774a4f6615950e1d60c54bb4308fee3bb3', # scipy-1.4.1-fix-pthread.patch
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],
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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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('pandas', '1.0.3', {
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'checksums': ['32f42e322fb903d0e189a4c10b75ba70d90958cc4f66a1781ed027f1a1d14586'],
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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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