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new file: c/CASMcode/CASMcode-0.2.1-intel-2017a-Python-2.7.13.eb
new file: c/CASMcode/CASMcode.patch new file: s/SCons/SCons-3.0.0-intel-2017a-Python-2.7.13.eb
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c/CASMcode/CASMcode-0.2.1-intel-2017a-Python-2.7.13.eb
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c/CASMcode/CASMcode-0.2.1-intel-2017a-Python-2.7.13.eb
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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': 'intel', 'version': '2017a'}
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source_urls = ['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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patches = ['CASMcode.patch']
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dependencies = [
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('Boost', '1.63.0', '-Python-2.7.13'),
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('Python', '2.7.13', '', True),
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('SCons','3.0.0', '-Python-2.7.13'),
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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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c/CASMcode/CASMcode.patch
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c/CASMcode/CASMcode.patch
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--- include/casm/external/qhull/libqhull_r/qhull_ra.h.orig 2017-10-26 09:49:53.402184348 +0200
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+++ include/casm/external/qhull/libqhull_r/qhull_ra.h 2017-10-26 09:50:17.840296587 +0200
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@@ -102,14 +102,7 @@
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#elif defined(__MWERKS__) && defined(__INTEL__)
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# define QHULL_OS_WIN
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#endif
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-#if defined(__cplusplus) && defined(__INTEL_COMPILER) && !defined(QHULL_OS_WIN)
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-template <typename T>
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-inline void qhullUnused(typename T &x) { (void)x; }
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-# define QHULL_UNUSED(x) qhullUnused(x);
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-#else
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# define QHULL_UNUSED(x) (void)x;
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-#endif
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-
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/***** -libqhull_r.c prototypes (alphabetical after qhull) ********************/
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void qh_qhull(qhT *qh);
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s/SCons/SCons-3.0.0-intel-2017a-Python-2.7.13.eb
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s/SCons/SCons-3.0.0-intel-2017a-Python-2.7.13.eb
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easyblock = 'PythonPackage'
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name = 'SCons'
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version = '3.0.0'
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homepage = 'http://www.scons.org/'
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description = "SCons is a software construction tool."
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toolchain = {'name': 'intel', 'version': '2017a'}
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sources = [SOURCELOWER_TAR_GZ]
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source_urls = ['http://prdownloads.sourceforge.net/%(namelower)s']
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python = 'Python'
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pyver = '2.7.13'
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versionsuffix = '-%s-%s' % (python, pyver)
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dependencies = [(python, pyver, '', True)]
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sanity_check_paths = {
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'files': ['bin/scons', 'bin/scons-time', 'bin/sconsign'],
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'dirs': ['lib/%(namelower)s-%(version)s/%(name)s'],
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}
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options = {'modulename': False}
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moduleclass = 'devel'
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