Merge branch 'it4i-anselm'

b/BoltzTraP2/BoltzTraP2-18.1.1-Py-3.6.eb

@@ -5,20 +5,20 @@ name = 'BoltzTraP2'
 version = '18.1.1'
 
 homepage = 'https://www.imc.tuwien.ac.at/index.php?id=21094'
-description = """BoltzTraP2 is a modern implementation of the smoothed Fourier 
+description = """BoltzTraP2 is a modern implementation of the smoothed Fourier
-  interpolation algorithm for electronic bands that formed the base of the original 
+  interpolation algorithm for electronic bands that formed the base of the original
   and widely used BoltzTraP code."""
 
 toolchain = {'name': 'Py', 'version': '3.6'}
 
-source_urls = ['https://pypi.python.org/packages/1f/03/9a93c7cbaead26dd82c3598696d57a590bc435e619e364fa71eaa0437aa5']
+source_urls = [PYPI_SOURCE]
-sources = ['BoltzTraP2-%(version)s.tar.gz']
+sources = [SOURCE_TAR_GZ]
 
 dependencies = [
     ('numpy', '1.13.3'),
     ('scipy', '1.0.0'),
     ('matplotlib', '2.1.1'),
-    ('spglib-python', '1.10.2.4'), 
+    ('spglib-python', '1.10.2.4'),
     ('ASE', '3.15.0'),
 ]
 

b/BoltzTraP2/BoltzTraP2-18.1.2-Py-3.6.eb

@@ -0,0 +1,37 @@
+# IT4Innovations 2018
+
+easyblock = "PythonPackage"
+name = 'BoltzTraP2'
+version = '18.1.2'
+
+homepage = 'https://www.imc.tuwien.ac.at/index.php?id=21094'
+description = """BoltzTraP2 is a modern implementation of the smoothed Fourier
+  interpolation algorithm for electronic bands that formed the base of the original
+  and widely used BoltzTraP code."""
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('numpy', '1.13.3'),
+    ('scipy', '1.0.0'),
+    ('matplotlib', '2.1.1'),
+    ('spglib-python', '1.10.2.4'),
+    ('ASE', '3.15.0'),
+]
+
+builddependencies = [
+    ('GCC', '6.3.0-2.27', '', True),
+    ('CMake', '3.9.1', '', True),
+]
+
+options = {'modulename': 'BoltzTraP2'}
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg/%(name)s'],
+}
+
+moduleclass = 'python'

r/RELION/RELION-2.1-foss-2017a-DP.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 2018
+
+easyblock = 'CMakeMake'
+
+name = 'RELION'
+version = '2.1'
+versionsuffix = '-DP'
+
+homepage = 'http://www2.mrc-lmb.cam.ac.uk/relion/index.php/Main_Page'
+description = """RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a stand-alone computer
+ program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class
+ averages in electron cryo-microscopy (cryo-EM)."""
+
+toolchain = {'name': 'foss', 'version': '2017a'}
+toolchainopts = {'opt': True}
+
+source_urls = ['https://github.com/3dem/relion/archive']
+sources = ['%(version)s.tar.gz']
+
+builddependencies = [
+    ('CMake', '3.9.1', '', True),
+]
+
+dependencies = [
+    ('X11', '20160819', '', True),
+    ('libpng', '1.6.29', '', True),
+    ('CUDA', '9.0.176', '', True),
+]
+
+separate_build_dir = True
+
+configopts = '-DCUDA_ARCH=35 -DDoublePrec_GPU=ON'
+
+modluafooter = 'add_property("arch","gpu")'
+
+moduleclass = 'bio'

r/RELION/RELION-2.1-foss-2017a-SP.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 2018
+
+easyblock = 'CMakeMake'
+
+name = 'RELION'
+version = '2.1'
+versionsuffix = '-SP'
+
+homepage = 'http://www2.mrc-lmb.cam.ac.uk/relion/index.php/Main_Page'
+description = """RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a stand-alone computer
+ program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class
+ averages in electron cryo-microscopy (cryo-EM)."""
+
+toolchain = {'name': 'foss', 'version': '2017a'}
+toolchainopts = {'opt': True}
+
+source_urls = ['https://github.com/3dem/relion/archive']
+sources = ['%(version)s.tar.gz']
+
+builddependencies = [
+    ('CMake', '3.9.1', '', True),
+]
+
+dependencies = [
+    ('X11', '20160819', '', True),
+    ('libpng', '1.6.29', '', True),
+    ('CUDA', '9.0.176', '', True),
+]
+
+separate_build_dir = True
+
+configopts = '-DCUDA_ARCH=35 -DDoublePrec_GPU=OFF'
+
+modluafooter = 'add_property("arch","gpu")'
+
+moduleclass = 'bio'