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new file: b/Bison/Bison-3.7.6-GCCcore-10.2.0.eb new file: b/bwidget/bwidget-1.9.14-GCCcore-10.2.0.eb new file: d/DFTB+/DFTB+-21.1-intel-2020a-Python-3.8.2.eb new file: g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.2.0.eb new file: g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.2.2.eb new file: g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.3.0.eb new file: g/git/git-2.31.1.eb new file: m/MATLAB/MATLAB-2021a.eb new file: m/Molpro/Molpro-mpp-2021.1.0.linux_x86_64_openmp.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.3.0.eb new file: "o/OpenMPI/\\" new file: s/SoX/SoX-14.4.2-intel-2020b.eb modified: s/SoX/SoX-14.4.2.eb new file: t/Tcl/Tcl-8.6.11-GCCcore-10.2.0.eb new file: t/Tk/Tk-8.6.11-GCCcore-10.2.0.eb new file: t/Togl/Togl-2.0-GCCcore-10.2.0.eb new file: t/Togl/Togl-2.0_configure.patch new file: t/Togl/Togl-2.0_decl.patch new file: u/UCX/UCX-1.10.1-NVHPC-21.2-CUDA-11.3.0.eb new file: u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.3.0.eb new file: x/XCrySDen/XCrySDen-1.6.2-intel-2020b.eb
73 lines
2.5 KiB
Plaintext
73 lines
2.5 KiB
Plaintext
# IT4Innovations 2021
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# LK
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easyblock = 'CMakeMake'
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name = 'DFTB+'
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version = '21.1'
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versionsuffix = '-Python-%(pyver)s'
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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': 'intel', 'version': '2020a'}
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toolchainopts = {'lowopt': True, 'optarch': False}
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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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# DFTB+ source code
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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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# Slater-Koster (slakos) data for testing
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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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builddependencies = [
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('CMake', '3.16.4'),
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]
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dependencies = [
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('Python', '3.8.2'),
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('SciPy-bundle', '2020.03', versionsuffix),
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('arpack-ng', '3.5.0'),
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('dftd3-lib', '0.9', '', ('GCC', '9.3.0')),
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]
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# Link to Arpack and OpenBLAS from EB
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local_makeopts = ' WITH_ARPACK=1 ARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" ARPACK_NEEDS_LAPACK=1'
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# Use DFTD3 from EB
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local_makeopts += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
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local_makeopts += ' DFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
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buildopts = local_makeopts
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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+', 'dp_bands', 'dp_dos', 'gen2cif', 'gen2xyz', 'makecube',
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'modes', 'repeatgen', 'straingen', 'waveplot', 'xyz2gen']],
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'dirs': ['lib/python%(pyshortver)s/site-packages']
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}
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sanity_check_commands = [('python', '-c "import dptools"')]
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modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
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moduleclass = 'phys'
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