{bio}[foss/2023a] DynaMight v0.0.0.20241219

easybuild/easyconfigs/d/DynaMight/DynaMight-0.0.0.20241219.d7d75e8-foss-2023a-CUDA-12.1.1.eb

@@ -0,0 +1,53 @@
+# Thomas Hoffmann, EMBL Heidelberg, structures-it@embl.de, 2025/05
+easyblock = 'PythonBundle'
+
+name = 'DynaMight'
+_v = '0.0.0'
+_sha = 'd7d75e888635d5997b6183af77790d08cc6c7f26'
+_date = '20241219'
+version = '%s.%s.%s' % (_v, _date, _sha[:7])
+
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://github.com/3dem/DynaMight'
+description = """Estimating dynamics from cryo-EM images and use them to improve your map (maybe)"""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('CUDA', '12.1.1', '', SYSTEM),
+    ('mrcfile', '1.5.0'),
+    ('matplotlib', '3.7.2'),
+    ('Biopython', '1.83'),
+    ('napari', '0.4.19.post1'),
+    ('starfile', '0.5.12', '-pandas-2.1.4'),
+    ('scikit-learn', '1.3.1'),
+    ('umap-learn', '0.5.5'),
+    ('PyTorch-bundle', '2.1.2', versionsuffix),
+    ('t-SNE-CUDA', '3.0.1', versionsuffix),
+]
+
+# avoid hatchling requirement to install (compare genomepy-0.15.0-foss-2022a.eb)
+# (since installing it introduces conflicting version requirements with poetry included with Python)
+_preinstallopts_no_hatchling = """sed -i -e 's/^build-backend = .*/build-backend = "setuptools.build_meta"/g' """
+_preinstallopts_no_hatchling += """-e 's/^requires = .*/requires = ["setuptools"]/g' """
+_preinstallopts_no_hatchling += """-e 's/dynamic = \\["version"\\]/version = "%(version)s"/g' pyproject.toml && """
+exts_list = [
+    (name, '%s.%s' % (_v, _date), {
+        'preinstallopts': _preinstallopts_no_hatchling,
+        'source_urls': ['https://github.com/3dem/DynaMight/archive/'],
+        'sources': [{
+            'download_filename': '%s.tar.gz' % _sha,
+            'filename': '%(name)s-%(version)s.tar.gz'
+        }],
+        'checksums': ['10a8bde14b8cb7150ff375cc5e7ebe4d6e09f0a1bf2cca17db91d3a6218587de'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python%(pyshortver)s/site-packages/%(namelower)s'],
+}
+
+moduleclass = 'bio'