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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
43 lines
1.3 KiB
Plaintext
43 lines
1.3 KiB
Plaintext
# IT4Innovations 2022
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# JK
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# uses special easyblock for CUDA support!
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name = 'CP2K'
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version = '2022.1'
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versionsuffix = '-CUDA-%(cudaver)s'
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homepage = 'https://www.cp2k.org/'
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description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
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simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
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methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
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classical pair and many-body potentials. """
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toolchain = {'name': 'foss', 'version': '2021a'}
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toolchainopts = {'pic': True, 'openmp': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
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sources = [SOURCELOWER_TAR_BZ2]
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checksums = ['2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b']
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dependencies = [
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('CUDA', '11.4.1', '', True),
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('Libint', '2.6.0', '-lmax-6-cp2k'),
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('libxc', '5.1.5'),
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('libxsmm', '1.16.2'),
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('FFTW', '3.3.9'),
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('PLUMED', '2.7.2'),
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]
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builddependencies = [
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('flex', '2.6.4'),
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('Bison', '3.7.6'),
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]
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type = 'psmp'
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# regression test reports handful of failures,
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# we're assuming those are OK to ignore...
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ignore_regtest_fails = True
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moduleclass = 'chem'
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