diff --git a/easybuild/easyconfigs/c/captum/captum-0.8.0-foss-2024a-CUDA-12.6.0.eb b/easybuild/easyconfigs/c/captum/captum-0.8.0-foss-2024a-CUDA-12.6.0.eb new file mode 100644 index 000000000000..4ec913695df5 --- /dev/null +++ b/easybuild/easyconfigs/c/captum/captum-0.8.0-foss-2024a-CUDA-12.6.0.eb @@ -0,0 +1,33 @@ +easyblock = 'PythonBundle' + +name = 'captum' +version = '0.8.0' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://captum.ai/' +description = """ +Captum is a model interpretability and understanding library for PyTorch. +Captum means comprehension in Latin and contains general purpose +implementations of integrated gradients, saliency maps, smoothgrad, vargrad and +others for PyTorch models. It has quick integration for models built with +domain-specific libraries such as torchvision, torchtext, and others. +""" + +toolchain = {'name': 'foss', 'version': '2024a'} + +dependencies = [ + ('CUDA', '12.6.0', '', SYSTEM), + ('Python', '3.12.3'), + ('PyTorch', '2.7.1', versionsuffix), + ('matplotlib', '3.9.2'), + ('tqdm', '4.66.5'), + ('scikit-learn', '1.5.2'), +] + +exts_list = [ + (name, version, { + 'checksums': ['73f2e5a07ffe6ac6647a6f12cd2f67f0d8f717329f150ddf08ef73cba0858d26'], + }), +] + +moduleclass = 'ai' diff --git a/easybuild/easyconfigs/s/scvi-tools/scvi-tools-1.4.1-foss-2024a-CUDA-12.6.0.eb b/easybuild/easyconfigs/s/scvi-tools/scvi-tools-1.4.1-foss-2024a-CUDA-12.6.0.eb new file mode 100644 index 000000000000..03ffd1e3e3a4 --- /dev/null +++ b/easybuild/easyconfigs/s/scvi-tools/scvi-tools-1.4.1-foss-2024a-CUDA-12.6.0.eb @@ -0,0 +1,79 @@ +easyblock = 'PythonBundle' + +name = 'scvi-tools' +version = '1.4.1' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://github.com/scverse/scvi-tools' +description = """scvi-tools (single-cell variational inference tools) is a package for probabilistic modeling and +analysis of single-cell omics data, built on top of PyTorch and AnnData.""" + +toolchain = {'name': 'foss', 'version': '2024a'} + +builddependencies = [ + ('hatchling', '1.27.0'), + ('coverage', '7.9.2'), + ('captum', '0.8.0', versionsuffix), +] +dependencies = [ + ('CUDA', '12.6.0', '', SYSTEM), + ('Python', '3.12.3'), + ('SciPy-bundle', '2024.05'), + ('PyTorch', '2.7.1', versionsuffix), + ('PyTorch-Lightning', '2.5.6', versionsuffix), + ('Lightning', '2.5.6', versionsuffix), + ('anndata', '0.11.4'), + ('matplotlib', '3.9.2'), + ('scikit-learn', '1.5.2'), + ('tqdm', '4.66.5'), + ('h5py', '3.12.1'), + ('pyro-ppl', '1.9.1', versionsuffix), + ('ml-collections', '1.1.0'), + ('numba', '0.60.0'), + ('scanpy', '1.10.4'), + ('tensorboard', '2.18.0'), + ('xarray', '2024.11.0'), +] + +# avoid srun problem +# https://github.com/easybuilders/easybuild-easyconfigs/pull/25021#issuecomment-3744728157 +local_test_command = 'export SLURM_NTASKS_PER_NODE=$SLURM_NTASKS && ' +local_test_command += 'pytest -vs tests ' +# skip tests required optional dependencies +local_test_command += ( + '--ignore=tests/external/mrvi_jax ' + '--ignore=tests/external/tangram ' + '--ignore=tests/model/test_jaxscvi.py ' + '--ignore=tests/hub ' + '--ignore=tests/criticism ' + '--ignore=tests/external/cytovi ' + '--deselect=tests/data/test_anndata.py::test_anntorchdataset_dask ' + '--deselect tests/model/test_multivi.py::test_multivi_mudata_rna_atac ' +) + +exts_list = [ + ('packaging', '25.0', { + 'checksums': ['d443872c98d677bf60f6a1f2f8c1cb748e8fe762d2bf9d3148b5599295b0fc4f'], + }), + ('pytest_pretty', '1.3.0', { + 'checksums': ['97e9921be40f003e40ae78db078d4a0c1ea42bf73418097b5077970c2cc43bf3'], + }), + ('mudata', '0.3.2', { + 'checksums': ['c9b24f2429f369512f38e48599e341e7684abcf769df277e473700d4f1212740'], + }), + ('sparse', '0.17.0', { + 'checksums': ['6b1ad51a810c5be40b6f95e28513ec810fe1c785923bd83b2e4839a751df4bf7'], + }), + ('docrep', '0.3.2', { + 'checksums': ['ed8a17e201abd829ef8da78a0b6f4d51fb99a4cbd0554adbed3309297f964314'], + }), + (name, version, { + 'modulename': 'scvi', + 'runtest': local_test_command, + 'sources': ['scvi_tools-%(version)s.tar.gz'], + 'testinstall': True, + 'checksums': ['ee75eaac665618b9ee6fa466f6353ef68eb33cd3d7e2c77069e743471ca2103a'], + }), +] + +moduleclass = 'bio'