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new file: c/CMake/CMake-3.16.2.eb modified: c/CUDA/CUDA-10.1.243.eb modified: c/CUDA/CUDA-10.2.89.eb modified: c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb new file: c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb new file: e/ELPA/ELPA-2019.11.001-intel-2019a.eb new file: f/FFTW/FFTW-3.3.8-intel-2019a.eb new file: f/FFTW/FFTW-3.3.8.eb new file: g/gnuplot/gnuplot-5.2.8.eb new file: h/h5py/h5py-2.9.0-Py-3.7.eb new file: j/Java/Java-1.8.0_221.eb new file: l/libgcrypt/libgcrypt-1.8.4.eb new file: l/libgpg-error/libgpg-error-1.36.eb new file: l/libxc/libxc-4.3.4-intel-2019a.eb new file: l/libyaml/libyaml-0.2.2.eb new file: l/lxml/lxml-4.3.0-Py-3.7.eb new file: m/matplotlib/matplotlib-3.1.0-Py-3.7.eb new file: m/mkl/mkl-2019.5.281.eb new file: n/numpy/numpy-1.18.1-Py-3.6.eb modified: o/Octave/Octave-5.1.0-intel-2017c.eb new file: o/Octave/Octave-5.1.0-intel-2019a.eb modified: p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb new file: p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb new file: p/PyYAML/PyYAML-5.1.2-Py-3.6.eb new file: p/phono3py/phono3py-1.18.2-Py-3.6.eb new file: p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb
37 lines
903 B
Plaintext
37 lines
903 B
Plaintext
# IT4Innovations 2020
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easyblock = 'PythonPackage'
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name = 'phonopy'
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version = '2.4.2'
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homepage = 'http://atztogo.github.io/phonopy/'
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description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
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toolchain = {'name': 'Py', 'version': '3.6'}
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source_urls = [PYPI_SOURCE]
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sources = [SOURCE_TAR_GZ]
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dependencies = [
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('intel', '2019a', '', True),
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('matplotlib', '3.1.0', '-Py-3.6', True),
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('wheel', '0.33.4', '-Py-3.6', True),
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# ('lxml', '4.3.3', '-Py-3.7', True),
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('PyYAML', '5.1.2', '-Py-3.6', True),
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# ('h5py', '2.9.0', '-Py-3.7', True),
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]
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# required because we're building a Python package using Intel compilers on top of Python built with GCC
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check_ldshared = True
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download_dep_fail = True
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use_pip = True
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sanity_check_paths = {
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'files': ['bin/phonopy'],
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'dirs': ['lib/python3.6/site-packages'],
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}
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moduleclass = 'lib'
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