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new file: f/FFTW/FFTW-3.3.7-GCC-6.3.0-2.27.eb new file: o/OpenMPI/OpenMPI-1.10.7-GCC-6.3.0-2.27-uv.eb new file: o/OpenMPI/OpenMPI-2.1.1-GCC-6.3.0-2.27-uv.eb new file: o/OpenMPI/OpenMPI-3.0.0-GCC-6.3.0-2.27-uv.eb new file: p/pyFFTW/pyFFTW-0.10.4-Py-3.6.eb
30 lines
740 B
Plaintext
30 lines
740 B
Plaintext
# IT4Innovations 2018
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easyblock = "PythonPackage"
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name = 'DynaPhoPy'
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version = '1.16.3'
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homepage = 'https://pypi.python.org/pypi/dynaphopy'
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description = 'oftware to calculate crystal microscopic anharmonic properties from molecular dynamics (MD) using the normal-mode-decomposition technique.'
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toolchain = {'name': 'Py', 'version': '3.6'}
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source_urls = [PYPI_SOURCE]
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sources = [SOURCELOWER_TAR_GZ]
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dependencies = [
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('phonopy', '1.12.6.66'),
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('matplotlib', '2.1.1'),
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('scipy', '1.0.0'),
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('h5py', '2.7.1'),
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('PyYAML', '3.12'),
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('pyFFTW', '0.10.4'),
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]
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sanity_check_paths = {
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'files': [],
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'dirs': ['lib/python3.6/site-packages/%(namelower)s-%(version)s-py3.6-linux-x86_64.egg'],
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}
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moduleclass = 'python'
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