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5f3b84f8ff
modified: b/Boost/Boost-1.77.0-GCC-10.2.0-Python-3.8.6.eb new file: b/Boost/Boost-1.77.0-GCC-10.2.0-Python-3.8.6.eb.bak_20220801085422_29482 new file: c/CP2K/CP2K-2022.1-foss-2021a-CUDA-11.4.1.eb new file: c/CP2K/CP2K-2022.1-fosscuda-2020b.eb new file: f/fromage/fromage-1.1.0.eb modified: g/glibc/glibc-2.19.eb new file: g/glibc/glibc-2.29-GCCcore-10.2.0.eb modified: g/glibc/glibc-2.30-GCCcore-10.2.0.eb new file: i/iRODS/iRODS-0.7.3.eb modified: p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb new file: s/sqsgenerator/sqsgenerator-0.2-foss-2020b-Python-3.8.6.eb deleted: i/IRODS/IRODS-0.7.3.eb
46 lines
1.2 KiB
Plaintext
46 lines
1.2 KiB
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = 'PythonPackage'
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name = 'sqsgenerator'
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version = '0.2'
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versionsuffix = '-Python-3.8.6'
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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': '2020b'}
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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 = ['983e20a97203b37dc4d21850e1a9693023cb1516bf543f645cbbac198a84f23c']
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builddependencies = [
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('CMake', '3.18.4'),
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]
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dependencies = [
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('Python', '3.8.6'),
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('GMP', '6.2.0'),
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('Boost', '1.77.0', '-Python-3.8.6', ('GCC', '10.2.0')),
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('SciPy-bundle', '2020.11'),
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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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