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new file: d/DynaPhoPy/DynaPhoPy-1.15-intel-2017a-Python-2.7.13-base.eb new file: d/DynaPhoPy/DynaPhoPy-1.16.3-Py-3.6.eb modified: g/GLib/GLib-2.40.0.eb new file: l/lxml/lxml-4.1.1-Py-3.6.eb new file: p/phonopy/phonopy-1.12.6.66-Py-3.6.eb modified: q/Qt5/Qt5-5.8.0-GCC-6.3.0-2.27.eb new file: s/seaborn/graph-salomon.dot new file: s/seaborn/seaborn-0.8.1-Py-3.6.eb modified: x/X11/X11-20160819.eb deleted: d/DynaPhoPy/DynaPhoPy-1.15.eb
38 lines
1.3 KiB
Plaintext
38 lines
1.3 KiB
Plaintext
easyblock = 'PythonPackage'
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name = 'DynaPhoPy'
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version = '1.15'
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versionsuffix = '-intel-2017a-Python-%(pyver)s-base'
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homepage = 'https://github.com/abelcarreras/DynaPhoPy'
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description = """Software to calculate crystal microscopic anharmonic properties from molecular dynamics (MD) using
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the normal-mode-decomposition technique. These properties include the phonon frequency shifts and linewidths, as well
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as the renormalized force constanst and thermal properties by using quasiparticle theory. This code includes
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interfaces for MD outputs from VASP and LAMMPS .PHONOPY code is used to obtain harmonic phonon modes."""
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toolchain = {'name': 'dummy', 'version': ''}
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source_urls = ['https://github.com/abelcarreras/DynaPhoPy/archive/']
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sources = ['%(version)s.tar.gz']
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dependencies = [
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('Python', '2.7.13', '-base', True),
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('phonopy', '1.11.12.5', '-Python-2.7.13-base', True ),
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('numpy', '1.13.0', '-Python-2.7.13-base', True),
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('scipy', '0.19.1', '-Python-2.7.13-base', True),
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('matplotlib', '2.0.2', '-Python-2.7.13-base', True),
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('seekpath', '1.5.0', '-Python-2.7.13-base', True),
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('PyYAML', '3.12', '-Python-2.7.13-base', True),
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('intel', '2017a'),
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]
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use_pip = True
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unpack_sources = False
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sanity_check_paths = {
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'files': [],
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'dirs': ['lib/python%(pyshortver)s/site-packages/dynaphopy'],
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}
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moduleclass = 'phys'
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