Merge pull request #16458 from boegel/20221020175129_new_pr_scvi-tool…

…s0164

{bio}[foss/2021a] scvi-tools v0.16.4 w/ Python 3.9.5 + CUDA 11.3.1

easybuild/easyconfigs/s/scvi-tools/scvi-tools-0.16.4-foss-2021a-CUDA-11.3.1.eb

@@ -0,0 +1,94 @@
+easyblock = 'PythonBundle'
+
+name = 'scvi-tools'
+version = '0.16.4'
+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': '2021a'}
+
+dependencies = [
+    ('CUDA', '11.3.1', '', SYSTEM),
+    ('Python', '3.9.5'),
+    ('SciPy-bundle', '2021.05'),
+    ('matplotlib', '3.4.2'),
+    ('h5py', '3.2.1'),
+    ('IPython', '7.25.0'),
+    ('jax', '0.3.9', versionsuffix),
+    ('openpyxl', '3.0.7'),
+    ('PyTorch-Lightning', '1.5.9', versionsuffix),
+    ('scikit-learn', '0.24.2'),
+    ('dm-tree', '0.1.6'),
+    ('scanpy', '1.8.1'),
+    ('scikit-misc', '0.1.4'),
+]
+
+use_pip = True
+
+exts_list = [
+    ('natsort', '8.1.0', {
+        'checksums': ['c7c1f3f27c375719a4dfcab353909fe39f26c2032a062a8c80cc844eaaca0445'],
+    }),
+    ('anndata', '0.8.0', {
+        'checksums': ['94d2cc6f76c0317c0ac28564e3092b313b7ad19c737d66701961f3e620b9066e'],
+    }),
+    ('docrep', '0.3.2', {
+        'checksums': ['ed8a17e201abd829ef8da78a0b6f4d51fb99a4cbd0554adbed3309297f964314'],
+    }),
+    ('typing_extensions', '4.4.0', {
+        'checksums': ['1511434bb92bf8dd198c12b1cc812e800d4181cfcb867674e0f8279cc93087aa'],
+    }),
+    # stick to flax v0.5.2, which does not require tensorstore (which is built with Bazel) or a very recent jax yet...
+    ('flax', '0.5.2', {
+        'checksums': ['5f07775fd4ba1926192ab6eb48c9adbd5658ddaf8585fb0c561741400d5599ff'],
+    }),
+    ('multipledispatch', '0.6.0', {
+        'checksums': ['a7ab1451fd0bf9b92cab3edbd7b205622fb767aeefb4fb536c2e3de9e0a38bea'],
+    }),
+    ('numpyro', '0.10.1', {
+        'checksums': ['dfa896f01c8df43ddd41663af2b3e2fc4aea73489e669474e83329b183b29150'],
+    }),
+    ('toolz', '0.12.0', {
+        'checksums': ['88c570861c440ee3f2f6037c4654613228ff40c93a6c25e0eba70d17282c6194'],
+    }),
+    ('chex', '0.1.5', {
+        'checksums': ['686858320f8f220c82a6c7eeb54dcdcaa4f3d7f66690dacd13a24baa1ee8299e'],
+    }),
+    ('optax', '0.1.3', {
+        'checksums': ['159e954405c3ba2072c2add7cec5532be7399bcafab3039acbf608b11844a879'],
+    }),
+    ('pyro-api', '0.1.2', {
+        'modulename': 'pyroapi',
+        'checksums': ['a1b900d9580aa1c2fab3b123ab7ff33413744da7c5f440bd4aadc4d40d14d920'],
+    }),
+    ('pyro-ppl', '1.8.0', {
+        'modulename': 'pyro',
+        'checksums': ['68e4ea30f219227dd88e55de2550d3f8c20a20adbdb67ad1e13b50868bb2ac0c'],
+    }),
+    ('commonmark', '0.9.1', {
+        'checksums': ['452f9dc859be7f06631ddcb328b6919c67984aca654e5fefb3914d54691aed60'],
+    }),
+    ('rich', '11.1.0', {
+        'checksums': ['43e03d8eec12e21beaecc22c828a41c4247356414a12d5879834863d4ad53816'],
+    }),
+    ('contextlib2', '21.6.0', {
+        'checksums': ['ab1e2bfe1d01d968e1b7e8d9023bc51ef3509bba217bb730cee3827e1ee82869'],
+    }),
+    ('ml_collections', '0.1.1', {
+        'checksums': ['3fefcc72ec433aa1e5d32307a3e474bbb67f405be814ea52a2166bfc9dbe68cc'],
+    }),
+    ('mudata', '0.2.0', {
+        'checksums': ['6eef13ec2165340cd6d79fe4aabe687e9c53867c818c8dbe1cf0b6be0e5d1e75'],
+    }),
+    (name, version, {
+        'modulename': 'scvi',
+        'checksums': ['95c67870ecfa1d0e0b80027d3239bb47ca6cd3db2f2524985f5d31903b766eeb'],
+    }),
+]
+
+sanity_pip_check = True
+
+moduleclass = 'bio'