mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 04:43:42 +01:00
71 lines
2.2 KiB
Plaintext
71 lines
2.2 KiB
Plaintext
easyblock = 'CMakeMake'
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name = 'TRIQS-dft_tools'
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version = '3.0.0'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'https://triqs.github.io/dft_tools/'
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description = """
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TRIQS (Toolbox for Research on Interacting Quantum Systems) is a
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scientific project providing a set of C++ and Python libraries to
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develop new tools for the study of interacting quantum systems.
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This TRIQS-based-based application is aimed at ab-initio calculations
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for correlated materials, combining realistic DFT band-structure calculation
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with the dynamical mean-field theory. Together with the necessary tools to
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perform the DMFT self-consistency loop for realistic multi-band problems,
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the package provides a full-fledged charge self-consistent interface to the
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Wien2K package. In addition, if Wien2k is not available, it provides a generic
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interface for one-shot DFT+DMFT calculations, where only the single-particle
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Hamiltonian in orbital space has to be provided.
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"""
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docurls = ['https://triqs.github.io/dft_tools/%(version_major_minor)s.x/']
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software_license = 'LicenseGPLv3'
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toolchain = {'name': 'foss', 'version': '2019a'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://github.com/TRIQS/dft_tools/releases/download/%(version)s/']
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sources = ['dft_tools-%(version)s.tar.gz']
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checksums = ['PUT HERE THE SHA256 OF THE RELEASE TARBALL']
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dependencies = [
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('Python', '3.7.2'),
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('SciPy-bundle', '2019.03'),
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('Boost', '1.70.0'),
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('Clang', '8.0.0'),
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('GMP', '6.1.2'),
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('Mako', '1.0.8'),
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('h5py', '2.9.0'),
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('TRIQS', '3.0.0', versionsuffix),
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]
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builddependencies = [
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('CMake', '3.13.3')
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]
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separate_build_dir = True
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/dmftproj', 'lib/libtriqs_dft_tools_c.a'],
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'dirs': ['include/triqs_dft_tools', 'bin', 'lib', 'share',
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'lib/python%(pyshortver)s/site-packages/triqs_dft_tools'],
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}
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sanity_check_commands = ["python -c 'import triqs_dft_tools'"]
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modextrapaths = {
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'CPLUS_INCLUDE_PATH': 'include',
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'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
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'CMAKE_PREFIX_PATH': 'lib/cmake/triqs_dft_tools',
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}
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modextravars = {
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'TRIQS_DFT_TOOLS_ROOT': '%(installdir)s',
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'TRIQS_DFT_TOOLS_VERSION': '%(version)s',
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}
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moduleclass = 'phys'
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