From 11a49fae0330ba8e91c9fadd6ada9eb97ed1d14b Mon Sep 17 00:00:00 2001 From: Pavel Tomanek Date: Wed, 12 Jun 2024 15:35:51 +0200 Subject: [PATCH] adding easyconfigs: CellOracle-0.18.0-foss-2023a.eb, velocyto-0.17.17-foss-2023a.eb, genomepy-0.16.1-foss-2023a.eb, mygene-3.2.2-foss-2023a.eb, GimmeMotifs-0.17.2-foss-2023a.eb, HTSeq-2.0.7-foss-2023a.eb --- .../CellOracle-0.18.0-foss-2023a.eb | 66 +++++++++++++++ .../GimmeMotifs-0.17.2-foss-2023a.eb | 81 +++++++++++++++++++ .../g/genomepy/genomepy-0.16.1-foss-2023a.eb | 56 +++++++++++++ .../h/HTSeq/HTSeq-2.0.7-foss-2023a.eb | 43 ++++++++++ .../m/mygene/mygene-3.2.2-foss-2023a.eb | 34 ++++++++ .../v/velocyto/velocyto-0.17.17-foss-2023a.eb | 40 +++++++++ 6 files changed, 320 insertions(+) create mode 100644 easybuild/easyconfigs/c/CellOracle/CellOracle-0.18.0-foss-2023a.eb create mode 100644 easybuild/easyconfigs/g/GimmeMotifs/GimmeMotifs-0.17.2-foss-2023a.eb create mode 100644 easybuild/easyconfigs/g/genomepy/genomepy-0.16.1-foss-2023a.eb create mode 100644 easybuild/easyconfigs/h/HTSeq/HTSeq-2.0.7-foss-2023a.eb create mode 100644 easybuild/easyconfigs/m/mygene/mygene-3.2.2-foss-2023a.eb create mode 100644 easybuild/easyconfigs/v/velocyto/velocyto-0.17.17-foss-2023a.eb diff --git a/easybuild/easyconfigs/c/CellOracle/CellOracle-0.18.0-foss-2023a.eb b/easybuild/easyconfigs/c/CellOracle/CellOracle-0.18.0-foss-2023a.eb new file mode 100644 index 00000000000..d6eb8f4cead --- /dev/null +++ b/easybuild/easyconfigs/c/CellOracle/CellOracle-0.18.0-foss-2023a.eb @@ -0,0 +1,66 @@ +easyblock = 'PythonBundle' + +name = 'CellOracle' +version = '0.18.0' + +homepage = 'https://github.com/morris-lab/CellOracle' +description = """CellOracle is a Python library for in silico gene perturbation analyses using single-cell omics data +and Gene Regulatory Network models.""" + +toolchain = {'name': 'foss', 'version': '2023a'} + +dependencies = [ + ('Python', '3.11.3'), + ('R', '4.3.2'), + ('SciPy-bundle', '2023.07'), + ('Python-bundle-PyPI', '2023.06'), + ('numba', '0.58.1'), + ('matplotlib', '3.7.2'), + ('Seaborn', '0.13.2'), + ('scikit-learn', '1.3.1'), + ('h5py', '3.9.0'), + ('velocyto', '0.17.17'), + ('umap-learn', '0.5.5'), + ('Arrow', '14.0.1'), + ('tqdm', '4.66.1'), + ('python-igraph', '0.11.4'), + ('IPython', '8.14.0'), + ('scanpy', '1.9.8'), + ('GOATOOLS', '1.4.5'), + ('genomepy', '0.16.1'), + ('GimmeMotifs', '0.17.2'), + ('anndata', '0.10.5.post1'), + ('python-louvain', '0.16'), + ('jupyter-contrib-nbextensions', '0.7.0'), + ('Qtconsole', '5.5.1'), +] + +use_pip = True + +# remove louvain from requirements, since CellOracle doesn't actually use it at all +local_preinstallopts = "sed -i '/louvain/d' requirements.txt && " +# drop strict version requirement for matplotlib dependency +local_preinstallopts += "sed -i 's/matplotlib.*/matplotlib/g' requirements.txt && " +# drop strict version requirement for pandas dependency +local_preinstallopts += "sed -i 's/pandas.*/pandas/g' requirements.txt && " + + +exts_list = [ + ('jupyter_console', '6.6.3', { + 'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl', + 'checksums': ['309d33409fcc92ffdad25f0bcdf9a4a9daa61b6f341177570fdac03de5352485'], + }), + ('jupyter', '1.0.0', { + 'checksums': ['d9dc4b3318f310e34c82951ea5d6683f67bed7def4b259fafbfe4f1beb1d8e5f'], + }), + ('celloracle', version, { + 'preinstallopts': local_preinstallopts, + 'checksums': ['a73bbdae36289748051e073409d853489a233bda90f50ab5031131b92dda2133'], + }), +] + +sanity_check_commands = ["python -c 'import celloracle; celloracle.check_python_requirements()'"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/GimmeMotifs/GimmeMotifs-0.17.2-foss-2023a.eb b/easybuild/easyconfigs/g/GimmeMotifs/GimmeMotifs-0.17.2-foss-2023a.eb new file mode 100644 index 00000000000..64b42485b8f --- /dev/null +++ b/easybuild/easyconfigs/g/GimmeMotifs/GimmeMotifs-0.17.2-foss-2023a.eb @@ -0,0 +1,81 @@ +easyblock = 'PythonBundle' + +name = 'GimmeMotifs' +version = '0.17.2' + +homepage = 'https://github.com/vanheeringen-lab/gimmemotifs' +description = "Suite of motif tools, including a motif prediction pipeline for ChIP-seq experiments" + +toolchain = {'name': 'foss', 'version': '2023a'} + +builddependencies = [('poetry', '1.5.1')] +dependencies = [ + ('Python', '3.11.3'), + ('Python-bundle-PyPI', '2023.06'), + ('SciPy-bundle', '2023.07'), + ('matplotlib', '3.7.2'), + ('pybedtools', '0.9.1'), + ('Pysam', '0.22.0'), + ('scikit-learn', '1.3.1'), + ('Seaborn', '0.13.2'), + ('statsmodels', '0.14.1'), + ('tqdm', '4.66.1'), + ('genomepy', '0.16.1'), + ('qnorm', '0.8.1'), + ('Arrow', '14.0.1'), # provides pyarrow, required by feather-format + ('HTSeq', '2.0.7'), # required by biofluff + ('pyBigWig', '0.3.22'), # required by biofluff +] + +use_pip = True + +exts_list = [ + ('palettable', '3.3.3', { + 'checksums': ['094dd7d9a5fc1cca4854773e5c1fc6a315b33bd5b3a8f47064928facaf0490a8'], + }), + ('biofluff', '3.0.4', { + 'modulename': 'fluff', + # remove pyBigWig dependency - pip_check fails with "import pybigwig" + 'preinstallopts': "sed -i '/pyBigWig/d' setup.py && ", + 'checksums': ['ef7b0a54103a830f197f21aa3d1ade8bdcddf613b437ea38c95260bb45324d6b'], + }), + ('diskcache', '5.6.3', { + 'checksums': ['2c3a3fa2743d8535d832ec61c2054a1641f41775aa7c556758a109941e33e4fc'], + }), + ('feather-format', '0.4.1', { + 'modulename': 'feather', + 'checksums': ['45f67e3745d394d4f160ca6d636bbfd4f8b68d01199dc1649b6e487d3e878903'], + }), + ('iteround', '1.0.4', { + 'source_urls': ['https://github.com/cgdeboer/iteround/archive/'], + 'sources': ['v%(version)s.tar.gz'], + 'checksums': ['445e4f0c793ae558e4db3cdee7e23d77459b9c586e8021667aa60c14ba7ff45f'], + }), + ('logomaker', '0.8', { + 'checksums': ['d8c7501a7d6d7961cd68e5a44e939000ebf1b0c4197a0c9198351e1d681d3f6d'], + }), + ('loguru', '0.7.2', { + 'checksums': ['e671a53522515f34fd406340ee968cb9ecafbc4b36c679da03c18fd8d0bd51ac'], + }), + ('xxhash', '3.4.1', { + 'checksums': ['0379d6cf1ff987cd421609a264ce025e74f346e3e145dd106c0cc2e3ec3f99a9'], + }), + ('xdg', '6.0.0', { + 'checksums': ['24278094f2d45e846d1eb28a2ebb92d7b67fc0cab5249ee3ce88c95f649a1c92'], + }), + ('gimmemotifs', version, { + 'preinstallopts': """sed -i '/"configparser"/d' setup.py && """, + 'checksums': ['fbf70997abce6a75451c10b96994f8dbc03152b01df5cf30bf4397c98a9b54d2'], + }), +] + +sanity_check_paths = { + 'files': ['bin/gimme'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["gimme --help"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/genomepy/genomepy-0.16.1-foss-2023a.eb b/easybuild/easyconfigs/g/genomepy/genomepy-0.16.1-foss-2023a.eb new file mode 100644 index 00000000000..345af8fe325 --- /dev/null +++ b/easybuild/easyconfigs/g/genomepy/genomepy-0.16.1-foss-2023a.eb @@ -0,0 +1,56 @@ +easyblock = 'PythonBundle' + +name = 'genomepy' +version = '0.16.1' + +homepage = 'https://github.com/vanheeringen-lab/genomepy' +description = "genomepy is designed to provide a simple and straightforward way to download and use genomic data" + +toolchain = {'name': 'foss', 'version': '2023a'} + +builddependencies = [('hatchling', '1.18.0')] +dependencies = [ + ('Python', '3.11.3'), + ('Python-bundle-PyPI', '2023.06'), + ('SciPy-bundle', '2023.07'), + ('tqdm', '4.66.1'), + ('Biopython', '1.83'), + ('mygene', '3.2.2'), + ('pyfaidx', '0.8.1.1'), + ('PyYAML', '6.0'), + ('protobuf-python', '4.24.0'), +] + +use_pip = True + +exts_list = [ + ('diskcache', '5.6.3', { + 'checksums': ['2c3a3fa2743d8535d832ec61c2054a1641f41775aa7c556758a109941e33e4fc'], + }), + ('loguru', '0.7.2', { + 'checksums': ['e671a53522515f34fd406340ee968cb9ecafbc4b36c679da03c18fd8d0bd51ac'], + }), + ('mysql-connector-python', '8.4.0', { + 'modulename': 'mysql.connector', + 'sources': ['mysql_connector_python-%(version)s-py2.py3-none-any.whl'], + 'checksums': ['35939c4ff28f395a5550bae67bafa4d1658ea72ea3206f457fff64a0fbec17e4'], + }), + ('norns', '0.1.6', { + 'preinstallopts': "sed -i '/nose/d' setup.py && ", + 'checksums': ['1f3c6ccbe79b2cb3076f66a352cd76462593adbabe9ebb262f879a9d0a6634e4'], + }), + (name, version, { + 'checksums': ['22e81827acfdb4d9e6adda1f8e4cfafbb97f1c1788348e86b930c9daa51088c5'], + }), +] + +sanity_check_paths = { + 'files': ['bin/genomepy'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["genomepy --help"] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/h/HTSeq/HTSeq-2.0.7-foss-2023a.eb b/easybuild/easyconfigs/h/HTSeq/HTSeq-2.0.7-foss-2023a.eb new file mode 100644 index 00000000000..60ffab860b4 --- /dev/null +++ b/easybuild/easyconfigs/h/HTSeq/HTSeq-2.0.7-foss-2023a.eb @@ -0,0 +1,43 @@ +# Updated to PythonBundle and latest version from Pypi +# Author: J. Sassmannshausen (Imperial College London/UK) +# Update: P.Tománek (Inuits) + +easyblock = 'PythonBundle' + +name = 'HTSeq' +version = '2.0.7' + +homepage = 'https://github.com/simon-anders/htseq' +description = """HTSeq is a Python library to facilitate processing and analysis + of data from high-throughput sequencing (HTS) experiments.""" + +toolchain = {'name': 'foss', 'version': '2023a'} + +builddependencies = [('SWIG', '4.1.1')] + +dependencies = [ + ('Python', '3.11.3'), + ('Python-bundle-PyPI', '2023.06'), + ('Pysam', '0.22.0'), + ('SciPy-bundle', '2023.07'), + ('matplotlib', '3.7.2'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('htseq', version, { + 'modulename': 'HTSeq', + 'checksums': ['c1490cede77fb04c8f3a9efeb44d41399cd466a6082180529e63c1dade203fdd'], + }), +] + +sanity_check_paths = { + 'files': ['bin/%(namelower)s-count', 'bin/%(namelower)s-qa'], + 'dirs': ['lib/python%(pyshortver)s/site-packages/%(name)s/scripts'], +} + +sanity_check_commands = ['%(namelower)s-count --help'] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/m/mygene/mygene-3.2.2-foss-2023a.eb b/easybuild/easyconfigs/m/mygene/mygene-3.2.2-foss-2023a.eb new file mode 100644 index 00000000000..1c49c2ece32 --- /dev/null +++ b/easybuild/easyconfigs/m/mygene/mygene-3.2.2-foss-2023a.eb @@ -0,0 +1,34 @@ +# Author: Pavel Grochal (INUITS) +# Update: Pavel Tománek (INUITS) +# License: GPLv2 + +easyblock = 'PythonBundle' + +name = 'mygene' +version = '3.2.2' + +homepage = 'https://github.com/biothings/mygene.py' +description = "Python Client for MyGene.Info services." + +toolchain = {'name': 'foss', 'version': '2023a'} + +dependencies = [ + ('Python', '3.11.3'), + ('Python-bundle-PyPI', '2023.06'), + ('SciPy-bundle', '2023.07'), +] + +use_pip = True + +exts_list = [ + ('biothings_client', '0.3.1', { + 'checksums': ['c972bf2e02b6f9cc78f7f2fbc5ef02cc56fe4f8a2adcb8801ec902f4ab7011e6'], + }), + (name, version, { + 'checksums': ['e729cabbc28cf5afb221bca1ab637883b375cb1a3e2f067587ec79f71affdaea'], + }), +] + +sanity_pip_check = True + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/v/velocyto/velocyto-0.17.17-foss-2023a.eb b/easybuild/easyconfigs/v/velocyto/velocyto-0.17.17-foss-2023a.eb new file mode 100644 index 00000000000..344d3ab3895 --- /dev/null +++ b/easybuild/easyconfigs/v/velocyto/velocyto-0.17.17-foss-2023a.eb @@ -0,0 +1,40 @@ +easyblock = 'PythonBundle' + +name = 'velocyto' +version = '0.17.17' + +homepage = 'https://velocyto.org/velocyto.py/' +description = "Velocyto is a library for the analysis of RNA velocity." + +toolchain = {'name': 'foss', 'version': '2023a'} + +dependencies = [ + ('Python', '3.11.3'), + ('Python-bundle-PyPI', '2023.06'), + ('SciPy-bundle', '2023.07'), + ('matplotlib', '3.7.2'), + ('numba', '0.58.1'), + ('scikit-learn', '1.3.1'), + ('h5py', '3.9.0'), + ('Pysam', '0.22.0'), + ('loompy', '3.0.7'), +] + +use_pip = True + +exts_list = [ + (name, version, { + 'checksums': ['1ad65fc53292ce1970a70bc742d73491b370038e0b0065761303e787bf7ffe39'], + }), +] + +sanity_pip_check = True + +sanity_check_paths = { + 'files': ['bin/velocyto'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ['velocyto'] + +moduleclass = 'bio'