{lib}[fosscuda/2019b] DGL v0.6.1, PyRosetta v4.release-292, lie_learn v0.0.1.post1 w/ Python 3.7.4

easybuild/easyconfigs/d/DGL/DGL-0.6.1-fosscuda-2019b-Python-3.7.4-PyTorch-1.8.1.eb

@@ -0,0 +1,32 @@
+easyblock = 'PythonPackage'
+
+name = 'DGL'
+version = '0.6.1'
+local_pytorch_version = '1.8.1'
+local_pysuff = '-Python-%(pyver)s'
+versionsuffix = local_pysuff + '-PyTorch-%s' % local_pytorch_version
+
+homepage = 'https://www.dgl.ai'
+description = """DGL is an easy-to-use, high performance and scalable Python package for deep learning on graphs.
+DGL is framework agnostic, meaning if a deep graph model is a component of an end-to-end application, the rest
+of the logics can be implemented in any major frameworks, such as PyTorch, Apache MXNet or TensorFlow."""
+
+toolchain = {'name': 'fosscuda', 'version': '2019b'}
+
+source_urls = ['https://pypi.python.org/packages/source/%(nameletter)s/%(namelower)s_cu101']
+sources = ['%(namelower)s_cu101-%(version)s-cp37-cp37m-manylinux1_%(arch)s.whl']
+
+checksums = ['6dbc7830fec82f29d4f884790290fef41c2cea45b0052748af2ec30679cf9cb2']
+
+dependencies = [
+    ('Python', '3.7.4'),
+    ('SciPy-bundle', '2019.10', local_pysuff),
+    ('networkx', '2.4', local_pysuff),
+    ('PyTorch', local_pytorch_version, local_pysuff),
+]
+
+download_dep_fail = True
+use_pip = True
+sanity_pip_check = True
+
+moduleclass = 'lib'

easybuild/easyconfigs/l/lie_learn/lie_learn-0.0.1.post1-fosscuda-2019b-Python-3.7.4.eb

@@ -0,0 +1,35 @@
+easyblock = 'PythonPackage'
+
+name = 'lie_learn'
+version = '0.0.1.post1'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://github.com/AMLab-Amsterdam/lie_learn'
+description = """lie_learn is a python package that knows how to do various tricky computations
+related to Lie groups and manifolds (mainly the sphere S2 and rotation group SO3)."""
+
+toolchain = {'name': 'fosscuda', 'version': '2019b'}
+
+github_account = 'AMLab-Amsterdam'
+
+sources = [SOURCE_TAR_GZ]
+
+patches = [
+    'lie_learn-0.0.1.post1_no_cython.patch',
+]
+
+checksums = [
+    'de8f5dcb387bf39ba7470830b86b9085ceaaedf07392629ff512c76571dc6020',  # lie_learn-0.0.1.post1.tar.gz
+    '82931c5db79160d3b4943bb5e081abd53bc91d6a950e9cee9a3d85e9eb329e05',  # lie_learn-0.0.1.post1_no_cython.patch
+]
+
+dependencies = [
+    ('Python', '3.7.4'),
+    ('SciPy-bundle', '2019.10', versionsuffix),
+]
+
+download_dep_fail = True
+use_pip = True
+sanity_pip_check = True
+
+moduleclass = 'lib'

easybuild/easyconfigs/l/lie_learn/lie_learn-0.0.1.post1_no_cython.patch

@@ -0,0 +1,35 @@
+Using cython for extensions breaks builds
+author: Christoph Siegert (Leipzig University)
+
+diff -ruN lie_learn-0.0.1.post1.orig/setup.py lie_learn-0.0.1.post1/setup.py
+--- lie_learn-0.0.1.post1.orig/setup.py	2021-08-18 18:01:14.428449724 +0200
++++ lie_learn-0.0.1.post1/setup.py	2021-08-18 18:13:33.294356898 +0200
+@@ -4,13 +4,6 @@
+
+ from setuptools import dist, find_packages, setup, Extension
+
+-try:
+-    from Cython.Build import cythonize
+-
+-    use_cython = True
+-except ImportError:
+-    use_cython = False
+-
+ if sys.version_info[0] < 3:
+     setup_requires_list = ['numpy<1.17']
+ else:
+@@ -20,13 +13,9 @@
+
+ import numpy as np
+
+-ext = '.pyx' if use_cython else '.c'
++ext = '.c'
+ files = glob.glob('lie_learn/**/*' + ext, recursive=True)
+ extensions = [Extension(file.split('.')[0].replace('/', '.'), [file]) for file in files]
+-if use_cython:
+-    from Cython.Build import cythonize
+-
+-    extensions = cythonize(extensions)
+
+ setup(
+     name='lie_learn',

easybuild/easyconfigs/p/PyRosetta/PyRosetta-4.release-292-GCCcore-8.3.0-Python-3.7.4.eb

@@ -0,0 +1,34 @@
+easyblock = 'PythonPackage'
+
+name = 'PyRosetta'
+version = '4.release-292'
+versionsuffix = '-Python-%(pyver)s'
+description = """PyRosetta is an interactive Python-based interface to the powerful Rosetta molecular modeling suite.
+It enables users to design their own custom molecular modeling algorithms using Rosetta sampling methods
+and energy functions."""
+homepage = 'https://www.pyrosetta.org/'
+
+toolchain = {'name': 'GCCcore', 'version': '8.3.0'}
+
+# After aquiring a license here https://els2.comotion.uw.edu/product/pyrosetta,
+# PyRosetta4.Release.python37.linux.release-292.tar.bz2 can be downloaded from
+# https://graylab.jhu.edu/download/PyRosetta4/archive/release/PyRosetta4.Release.python37.linux/
+sources = ['%(name)s%(version_major)s.Release.python%(pymajver)s%(pyminver)s.linux.%(version_minor)s.tar.bz2']
+
+checksums = [
+    'bffe04acb515628200129ded6f0a2ceeeef70f71d59c041f4390764954acac02'
+]
+
+builddependencies = [('binutils', '2.32')]
+
+dependencies = [
+    ('Python', '3.7.4'),
+]
+
+start_dir = "setup"
+
+download_dep_fail = True
+use_pip = True
+sanity_pip_check = True
+
+moduleclass = 'bio'