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e3350cbdb9
new file: h/HyperQueue/HyperQueue-0.19.0.eb new file: o/Octopus/Octopus-2aada6cb0732113638b17ddf6f7f0be0-intel-2020b-mpi-parallel-restart.eb new file: p/Python/Python-3.11.5-GCCcore-13.2.0-sqsgenerator.eb modified: p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb new file: s/sqsgenerator/sqsgenerator-0.3-foss-2023b-Python-3.11.5.eb
46 lines
1.2 KiB
Plaintext
46 lines
1.2 KiB
Plaintext
# IT4Innovations
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# LK 2024
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easyblock = 'PythonPackage'
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name = 'sqsgenerator'
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version = '0.3'
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versionsuffix = '-Python-3.11.5'
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homepage = 'https://github.com/dnoeger/sqsgenerator'
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description = """This package is a Special Quasirandom Structure generator written in Python3/Cython.
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Please note that the programm currently only works with Python 3."""
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toolchain = {'name': 'foss', 'version': '2023b'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://github.com/dgehringer/sqsgenerator/archive/refs/tags/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['6bd8299e50860d47cdec99809e006b5caa5c4c9774fe189b85374ebd2bbf88ba']
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builddependencies = [
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('CMake', '3.27.6'),
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]
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dependencies = [
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('Python', '3.11.5'),
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('GMP', '6.3.0'),
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('Boost', '1.83.0'),
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('SciPy-bundle', '2023.11'),
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# ('pymatgen', '2022.0.12'),
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]
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use_pip = True
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preinstallopts = 'pip install --prefix=%(installdir)s --no-deps --no-build-isolation -r docs/requirements.txt && '
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preinstallopts += 'SQS_BOOST_ROOT=$EBROOTBOOST '
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preinstallopts += 'SQS_USE_MPI=ON '
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sanity_check_paths = {
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'files': [
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'bin/sqsgen'],
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'dirs': [
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'bin',
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'lib']}
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moduleclass = 'lang'
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