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new file: c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2.eb new file: s/STAR-CCM+/STAR-CCM+-18.06.006-r8.eb
40 lines
1.1 KiB
Plaintext
40 lines
1.1 KiB
Plaintext
# IT4Innovations
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# LK 2024
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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'
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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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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'usempi': True}
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sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar.gz']
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patches = ['crystal17_v1.0.2-intel-2019b.patch']
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checksums = [
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'38fec681f9f7852060e9ebca18f00289a36f049033a70ca4b2eee07e6ba72ede',
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'6aa420695049f3ebcff9166501b69b8846977b67f7959c0c8e33cf0b0daa3916',
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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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