diff --git a/b/BoltzTraP2/BoltzTraP2-18.1.1-Py-3.6.eb b/b/BoltzTraP2/BoltzTraP2-18.1.1-Py-3.6.eb index d372b189..e84f08fe 100644 --- a/b/BoltzTraP2/BoltzTraP2-18.1.1-Py-3.6.eb +++ b/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 - interpolation algorithm for electronic bands that formed the base of the original +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 = ['https://pypi.python.org/packages/1f/03/9a93c7cbaead26dd82c3598696d57a590bc435e619e364fa71eaa0437aa5'] -sources = ['BoltzTraP2-%(version)s.tar.gz'] +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'), + ('spglib-python', '1.10.2.4'), ('ASE', '3.15.0'), ] diff --git a/b/BoltzTraP2/BoltzTraP2-18.1.2-Py-3.6.eb b/b/BoltzTraP2/BoltzTraP2-18.1.2-Py-3.6.eb new file mode 100644 index 00000000..db4ebd5a --- /dev/null +++ b/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' diff --git a/r/RELION/RELION-2.1-foss-2017a-DP.eb b/r/RELION/RELION-2.1-foss-2017a-DP.eb new file mode 100644 index 00000000..a6c021b3 --- /dev/null +++ b/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' diff --git a/r/RELION/RELION-2.1-foss-2017a-SP.eb b/r/RELION/RELION-2.1-foss-2017a-SP.eb new file mode 100644 index 00000000..baa6f72c --- /dev/null +++ b/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'