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https://code.it4i.cz/sccs/easyconfigs-it4i.git
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e6fff1ea94
new file: c/CRYSTAL/CRYSTAL23-ifort_i64.patch new file: c/CRYSTAL/CRYSTAL23-ifort_i64_omp.patch new file: f/ffnvcodec/ffnvcodec-12.2.72.0.eb new file: p/PyQt6/PyQt-6.8.1-GCCcore-13.3.0.eb new file: w/Wayland/Wayland-1.23.0-GCCcore-13.3.0.eb new file: x/XALT/XALT-3.1.4.eb
54 lines
1.5 KiB
Plaintext
54 lines
1.5 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 = '23'
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versionsuffix = '-OpenMPI-4.1.1-1.0.1-PdistribOMP'
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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-compilers', 'version': '2021.4.0'}
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toolchainopts = {'optarch': 'march=core-avx2'}
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dependencies = [
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('OpenMPI', '4.1.1'),
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('imkl', '2021.4.0', '', True),
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]
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sources = [
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'crystal23_v1_0_1_Linux-ifort21.4_PdistribOMP.tar',
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'utils23.tar',
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'documentation23.tar'
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]
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patches = ['CRYSTAL23-ifort_i64_omp.patch']
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checksums = [
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'90d737792f530e4094b97f1caaa1eea944df882212211c5ebb38676e60af5df3',
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'949d8e7f7c62e92e1e7c82e82a42f0fcd346d4336f175d369e1c8161abf1d2dd',
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'4722ea50302a3908d95c4999ecb7ec466ceaeb7bd69688f81121b5752bc2a98c',
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'7dab15caee31988b3c551eaab57282b2fc1ab5f997784eeaa7656c04ed86f7e5'
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]
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#prebuildopts = 'tar -xf utils23.tar &&'
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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 = [
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(['bin/Linux-ifort_i64_omp/*/*'], 'bin'),
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(['utils23/*'], 'utils23'),
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(['*.pdf'], 'documentation'),
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]
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sanity_check_paths = {
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'files': ['bin/crystalOMP', 'bin/properties', 'bin/PcrystalOMP', 'bin/Pproperties'],
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'dirs': [],
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}
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moduleclass = 'chem'
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