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c4dc97e560
new file: e/ELPA/ELPA-2020.11.001-foss-2023a-CUDA-12.1.1.eb new file: e/ELPA/ELPA-2022.05.001-foss-2023a-CUDA-12.1.1.eb new file: e/ELPA/ELPA-2023.05.001-foss-2023a-CUDA-12.1.1.eb new file: e/ELSI/ELSI-2.11.0-foss-2023a-PEXSI-ELPA-2020.11.001-foss-2023a-CUDA-12.1.1.eb new file: e/ELSI/ELSI-2.11.0-foss-2023a-PEXSI-ELPA-2022.05.001-foss-2023a-CUDA-12.1.1.eb new file: e/ELSI/ELSI-2.11.0-foss-2023a-PEXSI-ELPA-2023.05.001-foss-2023a-CUDA-12.1.1.eb new file: s/ScalapackFx/ScalapackFx-1.2-foss-2023a.eb
93 lines
3.3 KiB
Plaintext
93 lines
3.3 KiB
Plaintext
# IT4Innovations
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# PH 2024
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easyblock = 'CMakeMake'
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name = 'DFTB+'
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version = '24.1'
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versionsuffix = '-CUDA-12.1.1'
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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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local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
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local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
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local_external_extract += ' --strip-components=1 -xzf %%s'
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sources = [
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{
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'source_urls': ['https://github.com/dftbplus/dftbplus/archive'],
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'download_filename': '%(version)s.tar.gz',
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'filename': SOURCE_TAR_GZ,
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},
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{
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'source_urls': ['https://github.com/dftbplus/testparams/archive'],
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'download_filename': 'd0ea16df2b56d14c7c3dc9329a8d3bac9fea50a0.tar.gz',
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'filename': 'slakos-data-%(version)s.tar.gz',
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'extract_cmd': local_external_extract % ('slakos', 'slakos'),
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},
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]
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checksums = [
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'776d83779666e06bf2930c3b1665cdb8e7409b8003e33e0178fbae8b47f5e0b1', # DFTB+ 24.1
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'9b64193368a13ae7c238399da8be2b3730a0f3273f9bf6c8054b2ff57d748823', # slakos-data
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]
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builddependencies = [
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('CMake', '3.26.3'),
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]
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dependencies = [
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('dftd3-lib', '0.9.2'),
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('tblite', '0.3.0'),
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# ('arpack-ng', '3.9.0'), # designed for non-MPI, single-node computations
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('magma', '2.7.2', '-CUDA-12.1.1'),
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#('ELPA', '2022.05.001','-CUDA-12.1.1'),
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('ELSI', '2.11.0', '-PEXSI-ELPA-2023.05.001-foss-2023a-CUDA-12.1.1'),
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#('ScaLAPACK', '2.2.0', '-fb') # ScaLAPACK-2.2.0-gompi-2023a-fb.eb
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('ScalapackFx', '1.2'),
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]
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configopts = ' -DWITH_DFTD3=1 -DCOMPILE_DFTD3=0 -DDFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
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configopts += ' -DDFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
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configopts += ' -DWITH_TBLITE=1 '
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#configopts += ' -DWITH_ARPACK=1 -DARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" -DARPACK_NEEDS_LAPACK=1'
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configopts += ' -DWITH_ARPACK=0'
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# Enable GPU support
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configopts += ' -DWITH_GPU=1 '
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configopts += ' -DMAGMA_INCS="-I$EBROOTMAGMA/include" -DMAGMA_LIBS="-L$EBROOTMAGMA/lib -lmagma"'
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# Enable ELPA
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configopts += ' -DWITH_ELPA=1 '
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configopts += ' -DELPA_INCS="-I$EBROOTELPA/include" -DELPA_LIBS="-L$EBROOTELPA/lib -lelpa"'
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# Enable ELSI
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configopts += ' -DWITH_ELSI=1 '
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configopts += ' -DELSI_INCS="-I$EBROOTELSI/include" -DELSI_LIBS="-L$EBROOTELSI/lib -lelsi"'
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# Building with ELSI requires MPI-parallel build enabled
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configopts += ' -DWITH_MPI=1 '
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# Enable ScaLAPACK
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configopts += ' -DWITH_SCALAPACK=1 '
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#configopts += ' -DSCALAPACK_LIBS="-L$EBROOTSCALAPACK/lib -lscalapack" '
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configopts += '-DSCALAPACK_LIBRARY="-L$EBROOTSCALAPACK/lib -lscalapack" '
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#configopts += ' -DSCALAPACK_INCS="-I$EBROOTSCALAPACK/include" '
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installopts = 'INSTALLDIR="%(installdir)s"'
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sanity_check_paths = {
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'files': ['bin/' + x for x in ['dftb+', 'modes', 'waveplot']],
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'dirs': []
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}
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moduleclass = 'phys'
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