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56 lines
1.6 KiB
Plaintext
56 lines
1.6 KiB
Plaintext
# IT4Innovations
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# PH 2025
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easyblock = 'CMakeMake'
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name = 'DFTB+'
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version = '24.1'
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versionsuffix = '-PL_TB_MPI'
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homepage = 'https://www.dftb-plus.info'
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description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
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It is based on the Density Functional Tight Binding (DFTB) method, containing
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almost all of the useful extensions which have been developed for the DFTB
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framework so far. Using DFTB+ you can carry out quantum mechanical simulations
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like with ab-initio density functional theory based packages, but in an
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approximate way gaining typically around two order of magnitude in speed."""
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toolchain = {'name': 'foss', 'version': '2023a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'openmp': True, 'pic': True, 'lowopt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}
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# https://github.com/dftbplus/dftbplus/releases/download/24.1/dftbplus-24.1.tar.xz
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source_urls = ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s']
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sources = ['dftbplus-%(version)s.tar.xz']
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checksums = [
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{'dftbplus-24.1.tar.xz': '3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'},
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]
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builddependencies = [
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('CMake', '3.26.3'),
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('pkgconf', '1.9.5'),
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]
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dependencies = [
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('tblite', '0.3.0'),
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('PLUMED', '2.9.0'),
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]
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configopts = "-DWITH_MPI=ON -DWITH_OMP=1 -DWITH_PLUMED=ON -DWITH_TBLITE=ON "
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configopts += '-DSCALAPACK_LIBRARY="$LIBSCALAPACK" '
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sanity_check_paths = {
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'files': ['bin/dftb+'],
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'dirs': ['lib']
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}
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moduleclass = 'phys'
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