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1516682ddf
new file: b/BoltzTraP2/BoltzTraP2-22.6.1-intel-2022a.eb modified: g/grace/grace-5.1.25-gompi-2022a.eb new file: n/netCDF/netCDF-4.9.0-iimpi-2022a.eb new file: p/pyFFTW/pyFFTW-0.13.0-intel-2022a.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-without-HDF5.eb new file: v/VTK/VTK-9.2.2-intel-2022a.eb
43 lines
1001 B
Plaintext
43 lines
1001 B
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = "PythonBundle"
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name = 'BoltzTraP2'
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version = '20.7.1'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'https://www.imc.tuwien.ac.at/index.php?id=21094'
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description = """BoltzTraP2 is a modern implementation of the smoothed Fourier
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interpolation algorithm for electronic bands that formed the base of the original
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and widely used BoltzTraP code."""
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toolchain = {'name': 'intel', 'version': '2020b'}
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dependencies = [
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.03', versionsuffix),
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('matplotlib', '3.3.3'),
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('spglib-python', '1.16.0'),
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('ASE', '3.21.1'),
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('netCDF', '4.7.4'),
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('FFTW', '3.3.8', '', True),
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('VTK', '9.1.0', versionsuffix),
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]
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builddependencies = [
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('CMake', '3.18.4')
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]
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options = {'modulename': 'BoltzTraP2'}
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use_pip = True
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exts_default_options = {'source_urls': [PYPI_SOURCE]}
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exts_list = [
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('pyFFTW', '0.13.0'),
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('BoltzTraP2', '20.7.1'),
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]
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#skipsteps = ['sanitycheck']
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moduleclass = 'python'
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