Commit a16edb8d authored by Lukáš Krupčík's avatar Lukáš Krupčík

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
parent fc07047d
easyblock = 'ConfigureMake'
name = 'CASMcode'
version = "0.2.1"
homepage = 'CASMcode'
description = """CASM (https://github.com/prisms-center/CASMcode) is an open source software
package designed to perform first-principles statistical mechanical studies of multi-component
crystalline solids. CASM interfaces with first-principles electronic structure codes, automates
the construction and parameterization of effective Hamiltonians and subsequently builds highly
optimized (kinetic) Monte Carlo codes to predict finite-temperature thermodynamic and kinetic
properties. CASM uses group theoretic techniques that take full advantage of crystal symmetry
in order to rigorously construct effective Hamiltonians for almost arbitrary degrees of
freedom in crystalline solids. This includes cluster expansions for configurational disorder
in multi-component solids and lattice-dynamical effective Hamiltonians for vibrational
degrees of freedom involved in structural phase transitions."""
toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['https://github.com/prisms-center/CASMcode/releases/download/v%(version)s/']
sources = ['casm-v%(version)s.tar.gz']
patches = ['CASMcode.patch']
dependencies = [
('Boost', '1.63.0', '-Python-2.7.13'),
('Python', '2.7.13', '', True),
('SCons','3.0.0', '-Python-2.7.13'),
]
configopts = '--with-boost=$EBROOTBOOST'
sanity_check_paths = {
'files': [],
'dirs': ['bin'],
}
moduleclass = 'phys'
--- include/casm/external/qhull/libqhull_r/qhull_ra.h.orig 2017-10-26 09:49:53.402184348 +0200
+++ include/casm/external/qhull/libqhull_r/qhull_ra.h 2017-10-26 09:50:17.840296587 +0200
@@ -102,14 +102,7 @@
#elif defined(__MWERKS__) && defined(__INTEL__)
# define QHULL_OS_WIN
#endif
-#if defined(__cplusplus) && defined(__INTEL_COMPILER) && !defined(QHULL_OS_WIN)
-template <typename T>
-inline void qhullUnused(typename T &x) { (void)x; }
-# define QHULL_UNUSED(x) qhullUnused(x);
-#else
# define QHULL_UNUSED(x) (void)x;
-#endif
-
/***** -libqhull_r.c prototypes (alphabetical after qhull) ********************/
void qh_qhull(qhT *qh);
easyblock = 'PythonPackage'
name = 'SCons'
version = '3.0.0'
homepage = 'http://www.scons.org/'
description = "SCons is a software construction tool."
toolchain = {'name': 'intel', 'version': '2017a'}
sources = [SOURCELOWER_TAR_GZ]
source_urls = ['http://prdownloads.sourceforge.net/%(namelower)s']
python = 'Python'
pyver = '2.7.13'
versionsuffix = '-%s-%s' % (python, pyver)
dependencies = [(python, pyver, '', True)]
sanity_check_paths = {
'files': ['bin/scons', 'bin/scons-time', 'bin/sconsign'],
'dirs': ['lib/%(namelower)s-%(version)s/%(name)s'],
}
options = {'modulename': False}
moduleclass = 'devel'
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