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new file: b/BEEF/BEEF-0.1.1-intel-2020b.eb deleted: b/Bison/Bison-3.0.4.eb new file: b/BoltzTraP2/BoltzTraP2-20.7.1-intel-2020b-Python-3.8.6.eb new file: c/CUDAcore/CUDAcore-11.6.0.eb new file: f/Forge/Forge-21.1.3.eb deleted: f/flex/flex-2.6.4.eb modified: g/GROMACS/GROMACS-2020.4-fosscuda-2020b-PLUMED-2.7.0-patch.eb deleted: m/M4/M4-1.4.17.eb deleted: m/M4/M4-1.4.18.eb new file: n/NVHPC/NVHPC-22.2.eb new file: o/Octave/Octave-6.4.0-intel-2020b-without-X11.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-22.2-CUDA-11.6.0.eb new file: o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0-v2.eb new file: o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0.eb new file: o/OpenSSL/OpenSSL-1.1.eb new file: p/Python/Python-3.9.6-GCCcore-11.2.0-NetKet.eb modified: p/protobuf/protobuf-2.5.0.eb new file: s/Singularity/Singularity-3.8.6.eb new file: u/UCX/UCX-1.11.2-GCC-10.2.0-CUDA-11.6.0.eb new file: u/UCX/UCX-1.11.2-NVHPC-22.2-CUDA-11.6.0.eb new file: v/VTK/VTK-9.1.0-intel-2020b-Python-3.8.6.eb deleted: z/zlib/zlib-1.2.11.eb
43 lines
1000 B
Plaintext
43 lines
1000 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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