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50 lines
1.8 KiB
Plaintext
50 lines
1.8 KiB
Plaintext
easyblock = 'PackedBinary'
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name = 'USPEX'
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version = '9.4.4'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'http://uspex-team.org/uspex/overview'
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description = """USPEX (Universal Structure Predictor: Evolutionary Xtallography...
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and in Russian "uspekh" means "success" - owing to the high success rate and many
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useful results produced by this method) is a method developed by the Oganov
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laboratory since 2004. The problem of crystal structure prediction is very old and
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does, in fact, constitute the central problem of theoretical crystal chemistry.
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USPEX can also be used for finding low-energy metastable phases, as well as stable
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structures of nanoparticles, surface reconstructions, molecular packings in organic
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crystals, and for searching for materials with desired physical (mechanical,
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electronic) properties. The USPEX code is based on an efficient evolutionary
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algorithm developed by A.R. Oganov's group, but also has options for using
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alternative methods (random sampling, metadynamics, corrected particle swarm
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optimization algorithms). USPEX is interfaced with many ab initio codes, such as
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VASP, SIESTA, GULP, Quantum Espresso, CP2K, CASTEP, LAMMPS, and so on. """
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toolchain = {'name': 'intel', 'version': '2016b'}
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sources = ['%(name)s-%(version)s.tar.gz']
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#You have to register before download
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#source_urls = ['http://uspex-team.org/uspex/downloads']
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dependencies = [
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('Python', '2.7.12'),
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('Octave', '4.0.3'),
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]
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postinstallcmds = [
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'echo $EBROOTOCTAVE/bin/octave > %(installdir)s/CODEPATH',
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'chmod +x %(installdir)s/src/FunctionFolder/Tool/*',
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'rm %(installdir)s/INSTALL',
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'rm %(installdir)s/install.sh',
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'rm %(installdir)s/job',
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]
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sanity_check_paths = {
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'files': ['USPEX'],
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'dirs': ['doc', 'examples', 'lib', 'src', 'tests']
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}
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modextravars = {'USPEXPATH': '%(installdir)s/src'}
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moduleclass = 'phys'
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