diff --git a/Golden_Repo/b/Biopython/Biopython-1.79-gcccoremkl-11.2.0-2021.4.0.eb b/Golden_Repo/b/Biopython/Biopython-1.79-gcccoremkl-11.2.0-2021.4.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..c42b6f2ebc41d07e435493e67095388f579221e7 --- /dev/null +++ b/Golden_Repo/b/Biopython/Biopython-1.79-gcccoremkl-11.2.0-2021.4.0.eb @@ -0,0 +1,42 @@ +easyblock = 'PythonPackage' + +name = 'Biopython' +version = '1.79' + +homepage = 'https://www.biopython.org' +description = """Biopython is a set of freely available tools for biological + computation written in Python by an international team of developers. It is + a distributed collaborative effort to develop Python libraries and + applications which address the needs of current and future work in + bioinformatics. """ + +toolchain = {'name': 'gcccoremkl', 'version': '11.2.0-2021.4.0'} + +source_urls = ['https://biopython.org/DIST'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['edb07eac99d3b8abd7ba56ff4bedec9263f76dfc3c3f450e7d2e2bcdecf8559b'] + +dependencies = [ + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +# Run only tests that don't require internet connection +runtest = 'python setup.py test --offline' + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages/Bio', + 'lib/python%(pyshortver)s/site-packages/BioSQL'] +} + +# extra check to ensure numpy dependency is available +sanity_check_commands = ["python -c 'import Bio.MarkovModel'"] + +options = {'modulename': 'Bio'} + +moduleclass = 'bio' diff --git a/Golden_Repo/m/MDAnalysis/MDAnalysis-2.0.0-gcccoremkl-11.2.0-2021.4.0.eb b/Golden_Repo/m/MDAnalysis/MDAnalysis-2.0.0-gcccoremkl-11.2.0-2021.4.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..10262dd9bae9fd31a323aace31dbabaa70a91c89 --- /dev/null +++ b/Golden_Repo/m/MDAnalysis/MDAnalysis-2.0.0-gcccoremkl-11.2.0-2021.4.0.eb @@ -0,0 +1,46 @@ +easyblock = 'PythonBundle' + +name = 'MDAnalysis' +version = '2.0.0' + +homepage = 'https://www.mdanalysis.org/' +description = """MDAnalysis is an object-oriented Python library to analyze trajectories from molecular dynamics (MD) +simulations in many popular formats.""" + +toolchain = {'name': 'gcccoremkl', 'version': '11.2.0-2021.4.0'} + +dependencies = [ + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), + ('matplotlib', '3.4.3'), + ('Biopython', '1.79'), + ('networkx', '2.6.3'), + ('tqdm', '4.62.3'), +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +exts_list = [ + ('GridDataFormats', '0.6.0', { + 'modulename': 'gridData', + 'checksums': ['f14e00e8b795f8021f6069935e1133352224775c9bd97f395beb2bcd64a19b86'], + }), + ('gsd', '2.5.1', { + 'checksums': ['76bf228b1d8e95e7d6a334e8cc7712c0bd8c256148007f7ce88a489c21996593'], + }), + ('msgpack', '1.0.3', { + 'checksums': ['51fdc7fb93615286428ee7758cecc2f374d5ff363bdd884c7ea622a7a327a81e'], + }), + ('mmtf-python', '1.1.2', { + 'modulename': 'mmtf', + 'checksums': ['a5caa7fcd2c1eaa16638b5b1da2d3276cbd3ed3513f0c2322957912003b6a8df'], + }), + (name, version, { + 'modulename': name, + 'checksums': ['aa3079d1a82305eba58cf567fac8fc231940184ed88f9a4451be8433f4a06d3e'], + }), +] + +moduleclass = 'bio' diff --git a/Golden_Repo/n/networkx/networkx-2.6.3-gcccoremkl-11.2.0-2021.4.0.eb b/Golden_Repo/n/networkx/networkx-2.6.3-gcccoremkl-11.2.0-2021.4.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..5f378c9c620d6ef35a6e3525f2c7ab679f23027d --- /dev/null +++ b/Golden_Repo/n/networkx/networkx-2.6.3-gcccoremkl-11.2.0-2021.4.0.eb @@ -0,0 +1,24 @@ +easyblock = 'PythonPackage' + +name = 'networkx' +version = '2.6.3' + +homepage = 'https://pypi.python.org/pypi/networkx' +description = """NetworkX is a Python package for the creation, manipulation, +and study of the structure, dynamics, and functions of complex networks.""" + +toolchain = {'name': 'gcccoremkl', 'version': '11.2.0-2021.4.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['c0946ed31d71f1b732b5aaa6da5a0388a345019af232ce2f49c766e2d6795c51'] + +dependencies = [ + ('Python', '3.9.6'), + ('SciPy-bundle', '2021.10'), # required for numpy, scipy, ... +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'tools'