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38 lines
1.4 KiB
Plaintext
38 lines
1.4 KiB
Plaintext
easyblock = 'ConfigureMake'
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name = 'CASMcode'
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version = "0.2.1"
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homepage = 'CASMcode'
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description = """CASM (https://github.com/prisms-center/CASMcode) is an open source software
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package designed to perform first-principles statistical mechanical studies of multi-component
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crystalline solids. CASM interfaces with first-principles electronic structure codes, automates
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the construction and parameterization of effective Hamiltonians and subsequently builds highly
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optimized (kinetic) Monte Carlo codes to predict finite-temperature thermodynamic and kinetic
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properties. CASM uses group theoretic techniques that take full advantage of crystal symmetry
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in order to rigorously construct effective Hamiltonians for almost arbitrary degrees of
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freedom in crystalline solids. This includes cluster expansions for configurational disorder
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in multi-component solids and lattice-dynamical effective Hamiltonians for vibrational
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degrees of freedom involved in structural phase transitions."""
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toolchain = {'name': 'foss', 'version': '2016a'}
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source_urls = [
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'https://github.com/prisms-center/CASMcode/releases/download/v%(version)s/']
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sources = ['casm-v%(version)s.tar.gz']
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dependencies = [
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('Boost', '1.61.0'),
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('Python', '2.7.13', '', True),
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('SCons', '2.5.1', '-Python-2.7.13', True)
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]
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configopts = '--with-boost=$EBROOTBOOST'
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sanity_check_paths = {
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'files': [],
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'dirs': ['bin'],
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}
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moduleclass = 'phys'
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