From a16edb8d0360879b6fe82c95bdb8b48b692522d0 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= <lukas.krupcik@vsb.cz>
Date: Fri, 27 Oct 2017 11:14:25 +0200
Subject: [PATCH] 	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

---
 ...ASMcode-0.2.1-intel-2017a-Python-2.7.13.eb | 38 +++++++++++++++++++
 c/CASMcode/CASMcode.patch                     | 17 +++++++++
 .../SCons-3.0.0-intel-2017a-Python-2.7.13.eb  | 26 +++++++++++++
 3 files changed, 81 insertions(+)
 create mode 100644 c/CASMcode/CASMcode-0.2.1-intel-2017a-Python-2.7.13.eb
 create mode 100644 c/CASMcode/CASMcode.patch
 create mode 100644 s/SCons/SCons-3.0.0-intel-2017a-Python-2.7.13.eb

diff --git a/c/CASMcode/CASMcode-0.2.1-intel-2017a-Python-2.7.13.eb b/c/CASMcode/CASMcode-0.2.1-intel-2017a-Python-2.7.13.eb
new file mode 100644
index 00000000..0d011925
--- /dev/null
+++ b/c/CASMcode/CASMcode-0.2.1-intel-2017a-Python-2.7.13.eb
@@ -0,0 +1,38 @@
+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'
diff --git a/c/CASMcode/CASMcode.patch b/c/CASMcode/CASMcode.patch
new file mode 100644
index 00000000..a7809961
--- /dev/null
+++ b/c/CASMcode/CASMcode.patch
@@ -0,0 +1,17 @@
+--- 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);
diff --git a/s/SCons/SCons-3.0.0-intel-2017a-Python-2.7.13.eb b/s/SCons/SCons-3.0.0-intel-2017a-Python-2.7.13.eb
new file mode 100644
index 00000000..7440567f
--- /dev/null
+++ b/s/SCons/SCons-3.0.0-intel-2017a-Python-2.7.13.eb
@@ -0,0 +1,26 @@
+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'