adding easyconfigs: Compass-2024.04-foss-2021b.eb, anndata-0.9.2-foss…

…-2021b.eb, python-libsbml-5.20.2-foss-2021b.eb

easybuild/easyconfigs/a/anndata/anndata-0.9.2-foss-2021b.eb

@@ -0,0 +1,53 @@
+easyblock = 'PythonBundle'
+
+name = 'anndata'
+version = '0.9.2'
+
+homepage = 'https://github.com/scverse/anndata'
+description = """anndata is a Python package for handling annotated data matrices in memory and on disk,
+ positioned between pandas and xarray"""
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('SciPy-bundle', '2021.10'),
+    ('h5py', '3.6.0'),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+    ('natsort', '8.4.0', {
+        'checksums': ['45312c4a0e5507593da193dedd04abb1469253b601ecaf63445ad80f0a1ea581'],
+    }),
+    (name, version, {
+        'checksums': ['e5b8383d09723af674cae7ad0c2ef53eb1f8c73949b7f4c182a6e30f42196327'],
+    }),
+]
+
+    # ('tomli', '2.0.1', {
+    #     'checksums': ['de526c12914f0c550d15924c62d72abc48d6fe7364aa87328337a31007fe8a4f'],
+    # }),
+    # ('pathspec', '0.12.1', {
+    #     'checksums': ['a482d51503a1ab33b1c67a6c3813a26953dbdc71c31dacaef9a838c4e29f5712'],
+    # }),
+    # ('hatchling', '1.24.2', {
+    #     'checksums': ['41ddc27cdb25db9ef7b68bef075f829c84cb349aa1bff8240797d012510547b0'],
+    # }),
+    # ('packaging', '23.2', {
+    #     'checksums': ['048fb0e9405036518eaaf48a55953c750c11e1a1b68e0dd1a9d62ed0c092cfc5'],
+    # }),
+    # ('array_api_compat', '1.4.1', {
+    #     'checksums': ['053103b7c0ba73626bff7380abf27a29dc80de144394137bc7455b7eba23d8c0'],
+    # }),
+
+sanity_check_paths = {
+    'files': ['bin/natsort'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+sanity_check_commands = ["natsort --help"]
+
+moduleclass = 'bio'

easybuild/easyconfigs/c/Compass/Compass-2024.04-foss-2021b.eb

@@ -0,0 +1,39 @@
+easyblock = 'PythonBundle'
+
+name = 'Compass'
+version = '2024.04'
+
+homepage = 'https://github.com/YosefLab/Compass'
+description = """In-Silico Modeling of Metabolic Heterogeneity using Single-Cell Transcriptomes."""
+local_commit = "7664cb0"
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('SciPy-bundle', '2021.10'),
+    ('tqdm', '4.62.3'),
+    ('python-libsbml', '5.20.2'),
+    ('scikit-learn', '1.0.2'),
+    ('python-igraph', '0.9.8'),
+    ('leidenalg', '0.8.8'),
+    ('anndata', '0.9.2'),
+    ('CPLEX', '22.1.1'),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+    ('compass', version, {
+        # delete dependecy python-igraph - pip check failing
+        'preinstallopts': "sed -i '27d' setup.py && ",
+        'source_urls': ['https://github.com/YosefLab/Compass/archive/'],
+        'sources': [{'download_filename': '7664cb0.tar.gz', 'filename': '%(name)s-%(version)s-7664cb0.tar.gz'}],
+        'checksums': ['87529c5fae108fa2a8e3e35438d3b25874faa78af670a2349228c76fa0843376'],
+    }),
+]
+
+sanity_check_commands = ["python -c 'import igraph'", "compass -h", "python -c 'import cplex'"]
+
+moduleclass = 'bio'

easybuild/easyconfigs/p/python-libsbml/python-libsbml-5.20.2-foss-2021b.eb

@@ -0,0 +1,44 @@
+# This is a contribution from SIB Swiss Institute of Bioinformatics
+# Homepage: https://www.sib.swiss/research-infrastructure/competence-centers/vital-it
+# Authors: Sebastien Moretti <[email protected]>
+# Update: Pavel Tománek (INUITS)
+
+easyblock = 'PythonBundle'
+
+name = 'python-libsbml'
+version = '5.20.2'
+
+homepage = 'https://sbml.org/'
+description = """LibSBML Python API."""
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+
+builddependencies = [
+    ('binutils', '2.37'),
+    ('CMake', '3.21.1'),
+    ('make', '4.3'),
+    ('Check', '0.15.2'),
+    ('SWIG', '4.0.2'),
+    ('expat', '2.4.1'),
+    ('bzip2', '1.0.8'),
+    ('zlib', '1.2.11'),
+]
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('libxml2', '2.9.10'),
+    ('libxslt', '1.1.34'),
+]
+
+use_pip = True
+
+exts_list = [
+    (name, version, {
+        'modulename': 'libsbml',
+        'checksums': ['0af5cbff68c9b52bac4bd7bb261f93a60832dc8cb31dafc90d3aff51467935b7'],
+    }),
+]
+
+sanity_pip_check = True
+
+moduleclass = 'bio'