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52 lines
1.6 KiB
Plaintext
52 lines
1.6 KiB
Plaintext
# IT4Innovations
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# LK 2025
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easyblock = 'MakeCp'
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name = 'CRYSTAL'
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version = '17'
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versionsuffix = '-1.0.2-Pdistrib'
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homepage = 'http://www.crystal.unito.it'
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description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
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gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-
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Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
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Density-Functional Theory) can be used."""
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<<<<<<< HEAD:c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-Pdistrib.eb
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toolchain = {'name': 'intel', 'version': '2017d'}
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toolchainopts = {'usempi': True}
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sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar']
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patches = ['CRYSTAL17-mpibin-ifort17_emt64.patch']
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=======
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
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sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_MPPdistrib.tar']
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#crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar']
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patches = ['/apps/easybuild/easyconfigs-it4i/c/CRYSTAL/CRYSTAL17-mpibin.patch']
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>>>>>>> ca1d635cb46b31ed4b42994dc4e5ef659336d2a4:c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2.eb
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checksums = [
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'a1bf09c0919f13f20f089f5cd5ede302c3e7ad4077d1d078501594e172b96c62',
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'986d4fc46a5e8084e732d88f4ef7c065c59ccfa0cb41e6cad612fb3492b00614',
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]
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prebuildopts = "cd build && "
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buildopts = 'all'
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parallel = 1
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files_to_copy = [(['bin/Linux-ifort17_XE_emt64/*/*'], 'bin')]
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sanity_check_paths = {
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'files': ['bin/crystal', 'bin/properties', 'bin/Pcrystal', 'bin/Pproperties'],
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'dirs': [],
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}
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moduleclass = 'chem'
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