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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
37 lines
883 B
Plaintext
37 lines
883 B
Plaintext
# IT4Innovatins 2022
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# JK
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easyblock = 'Tarball'
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name = 'ABCluster'
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version = '3.1'
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homepage = 'http://zhjun-sci.com/home-EN.php'
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description = """ABCluster a program for the global optimization of chemical cluster structures."""
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docurls = 'http://www.zhjun-sci.com/abcluster/doc/introduction.html'
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toolchain = SYSTEM
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toolchainopts = { 'openmp': True }
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# Segfaults!
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# dependencies = [ ('glibc', '2.29') ]
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source_urls = ['http://www.zhjun-sci.com/docs/abcluster/']
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sources = ['%(name)s-%(version)s-Linux.tar.gz']
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checksums = ['4e4de1b354ac5965334f725523a435c2ddad9257811c73c282884625ec267fd3']
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sanity_check_paths = {
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'files': [
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'abcinp', 'atom', 'bee', 'gaussian2xyz', 'geom', 'isomer', 'libiomp5.so',
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'rigidmol', 'topgen', 'xyz2gaussian'
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],
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'dirs': ['misc', 'testfiles']
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}
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modextrapaths = {
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'PATH': '.',
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'LD_LIBRARY_PATH': '.'
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}
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moduleclass = 'chem'
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