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new file: g/GROMACS/GROMACS-iostream.patch new file: h/hwloc/hwloc-2.8.0-GCCcore-12.2.0.eb new file: h/hwloc/hwloc-2.8.0-GCCcore-12.3.0.eb modified: i/iimpi/iimpi-2020a.eb new file: i/iimpi/iimpi-2020b.eb new file: i/iimpi/iimpi-2021a.eb new file: i/iimpi/iimpi-2021b.eb new file: i/iimpi/iimpi-2022a.eb new file: i/iimpi/iimpi-2022b.eb new file: i/iimpi/iimpi-2023a.eb new file: i/impi/impi-2021.4.0-intel-compilers-2022.1.0.eb new file: i/impi/impi-2021.4.0-intel-compilers-2022.2.1.eb new file: i/impi/impi-2021.4.0-intel-compilers-2023.1.0.eb new file: i/impi/impi-2021.9.0-intel-compilers-2023.1.0-test.eb new file: i/impi/impi-2021.9.0-intel-compilers-2023.1.0.eb new file: i/intel/intel-2020.00.eb new file: i/intel/intel-2020.06-impi-18.5.eb new file: i/intel/intel-2020.12.eb modified: i/intel/intel-2020a.eb new file: i/intel/intel-2021a.eb new file: i/intel/intel-2021b.eb new file: i/intel/intel-2022a.eb new file: i/intel/intel-2022b.eb new file: i/intel/intel-2023a.eb new file: l/LAre3d/LAre3d-20230726-intel-2022b-v2.eb new file: l/libxml2/libxml2-2.10.3-GCCcore-12.2.0.eb new file: l/libxml2/libxml2-2.10.3-GCCcore-12.3.0.eb new file: n/networkx/networkx-2.5-fosscuda-2020b.eb modified: o/OpenMPI/OpenMPI-4.1.4-GCC-11.3.0.eb new file: o/OpenMPI/OpenMPI-4.1.5-GCC-12.2.0.eb modified: o/OpenMPI/OpenMPI-4.1.5-NVHPC-23.5-CUDA-12.2.0.eb new file: p/PMIx/PMIx-4.2.6-GCC-12.2.0.eb new file: p/PyTorch/PyTorch-1.10.0-fosscuda-2020b.eb new file: p/PyTorch/PyTorch-1.13.1-foss-2022b.eb new file: p/phonopy/phonopy-2.16.3-foss-2022a.eb new file: p/phonopy/phonopy-2.20.0-conda.eb new file: p/phonopy/phonopy-2.20.0-foss-2022a.eb new file: u/UCX/UCX-1.14.1-GCCcore-11.3.0.eb new file: u/UCX/UCX-1.14.1-GCCcore-12.3.0-test.eb new file: v/VisIt/VisIt-2.13.3.eb new file: x/XZ/XZ-5.2.7-GCCcore-12.2.0.eb new file: x/XZ/XZ-5.2.7-GCCcore-12.3.0.eb new file: z/zlib/zlib-1.2.12-GCCcore-12.2.0.eb new file: z/zlib/zlib-1.2.12-GCCcore-12.3.0.eb deleted: o/OpenMPI/OpenMPI-4.1.5-GCC-12.3.0.eb
36 lines
824 B
Plaintext
36 lines
824 B
Plaintext
easyblock = 'PythonPackage'
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name = 'phonopy'
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version = '2.16.3'
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homepage = 'https://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': 'foss', 'version': '2022a'}
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sources = [SOURCE_TAR_GZ]
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checksums = ['c536d355156626f26e5d5fd158b03e10c4a13c461d6a02a26b05e3b6311b9d79']
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dependencies = [
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('Python', '3.10.4'),
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('SciPy-bundle', '2022.05'), # for numpy
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('matplotlib', '3.5.2'),
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('PyYAML', '6.0'),
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('h5py', '3.7.0'),
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('spglib-python', '2.0.0'),
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]
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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/python%(pyshortver)s/site-packages'],
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}
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sanity_check_commands = ["phonopy --help"]
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sanity_pip_check = True
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moduleclass = 'lib'
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