easyconfigs-it4i/c/CRYSTAL/CRYSTAL-23-intel-2021b-1.0.1-PdistribOMP.eb
Lukas Krupcik a400626e10 new file: c/CRYSTAL/CRYSTAL-23-intel-2021b-1.0.1-Pdistrib.eb
new file:   c/CRYSTAL/CRYSTAL-23-intel-2021b-1.0.1-PdistribOMP.eb
	new file:   c/cuDNN/cuDNN-9.5.0.50-CUDA-12.6.0.eb
	new file:   c/cuDNN/cuDNN-9.7.1.26-CUDA-12.8.0.eb
	new file:   d/DFTB+/DFTB+-24.1-foss-2023a-CUDA-12.1.1-PL.eb
	new file:   d/DFTB+/DFTB+-24.1-foss-2023a-PL_TB_MPI.eb
	new file:   d/DFTB+/DFTB+-24.1-foss-2023a-PL_TB_noMPI.eb
	modified:   d/DFTB+/DFTB+-24.1-foss-2023a-TB.eb
2025-03-10 12:36:32 +01:00

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# IT4Innovations
# LK 2025
easyblock = 'MakeCp'
name = 'CRYSTAL'
version = '23'
versionsuffix = '-1.0.1-PdistribOMP'
homepage = 'http://www.crystal.unito.it'
description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-
Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
Density-Functional Theory) can be used."""
toolchain = {'name': 'intel', 'version': '2020a'}
toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
sources = [
'crystal23_v1_0_1_Linux-ifort21.4_PdistribOMP.tar',
'utils23.tar',
'documentation23.tar'
]
checksums = [
'90d737792f530e4094b97f1caaa1eea944df882212211c5ebb38676e60af5df3',
'949d8e7f7c62e92e1e7c82e82a42f0fcd346d4336f175d369e1c8161abf1d2dd',
'4722ea50302a3908d95c4999ecb7ec466ceaeb7bd69688f81121b5752bc2a98c'
]
#prebuildopts = 'tar -xf utils23.tar &&'
prebuildopts = "cd build && "
parallel = 1
files_to_copy = [
(['bin/Linux-ifort_i64_omp/*/*'], 'bin'),
(['utils23/*'], 'utils23'),
(['*.pdf'], 'documentation'),
]
sanity_check_paths = {
'files': ['bin/crystalOMP', 'bin/properties'],
'dirs': [],
}
moduleclass = 'chem'