new file: s/sqsgenerator/sqsgenerator-20180823-Py-3.6.eb

new file:   s/sqsgenerator/sqsgenerator-20180823-Py-3.6.patch


Former-commit-id: 7666d0df749e55b212cdef833462ade7a5f13101

s/sqsgenerator/sqsgenerator-20180823-Py-3.6.eb

@@ -0,0 +1,30 @@
+# IT4Innovations 2018
+
+easyblock = 'PythonPackage'
+
+name = 'sqsgenerator'
+version = '20180823'
+
+homepage = 'https://github.com/dnoeger/sqsgenerator'
+description = """This package is a Special Quasirandom Structure generator written in Python3/Cython. 
+Please note that the programm currently only works with Python 3."""
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = ['https://github.com/dnoeger/sqsgenerator/archive/']
+sources = ['1da686b94d5bcc9bf3e6c4983823efe86c5b2dd7.zip']
+
+patches = ['sqsgenerator-20180823-Py-3.6.patch']
+
+dependencies = [
+    ('Cython', '0.27.3'),
+    ('pymatgen', '2018.1.29'),
+    ('GMP', '6.1.2', '', True),
+]
+
+sanity_check_paths = {
+    'files': ['bin/chardetect', 'bin/cygdb', 'bin/cython', 'bin/cythonize', 'bin/f2py', 'bin/feff_input_generation', 'bin/feff_plot_cross_section', 'bin/feff_plot_dos', 'bin/gaussian_analyzer', 'bin/get_environment', 'bin/isympy', 'bin/pmg', 'bin/pydii', 'bin/sqsgenerator', 'bin/tabulate'],
+    'dirs': ['bin', 'lib']
+}
+
+moduleclass = 'lang'

s/sqsgenerator/sqsgenerator-20180823-Py-3.6.patch

@@ -0,0 +1,23 @@
+--- setup.py.orig	2018-09-11 08:42:39.559660636 +0200
++++ setup.py	2018-09-11 09:38:34.028086326 +0200
+@@ -9,15 +9,15 @@
+ import os
+ 
+ #Specify OpenMP capable compiler
+-os.environ['CC'] = '/usr/local/bin/clang-omp'
++#os.environ['CC'] = '/usr/local/bin/clang-omp'
+ 
+ #Directory of gmp.h
+-INCLUDE_DIRECTORIES = ['/usr/local/include']
+-#INCLUDE_DIRECTORIES = []
++#INCLUDE_DIRECTORIES = ['/usr/local/include'] 
++INCLUDE_DIRECTORIES = []
+ 
+ #Specify gmp lib directory
+-LIB_DIRS = ['/usr/local/Cellar/gmp/6.1.2_1/lib', '/usr/local/opt/llvm/lib']
+-#LIB_DIRS = []
++#LIB_DIRS = ['/usr/local/Cellar/gmp/6.1.2_1/lib', '/usr/local/opt/llvm/lib']
++LIB_DIRS = []
+ 
+ ################################################
+ THIS_DIR = dirname(__file__)